Alternatived Products of [ 76308-28-6 ]
Product Details of [ 76308-28-6 ]
CAS No. : 76308-28-6
MDL No. : MFCD01333995
Formula :
C10 H19 NO2
Boiling Point :
-
Linear Structure Formula : -
InChI Key : SBVCDGKSVSHGFL-UHFFFAOYSA-N
M.W :
185.26
Pubchem ID : 3573480
Synonyms :
Calculated chemistry of [ 76308-28-6 ]
Physicochemical Properties
Num. heavy atoms :
13
Num. arom. heavy atoms :
0
Fraction Csp3 :
0.9
Num. rotatable bonds :
4
Num. H-bond acceptors :
3.0
Num. H-bond donors :
1.0
Molar Refractivity :
52.06
TPSA :
52.32 Ų
Pharmacokinetics
GI absorption :
High
BBB permeant :
Yes
P-gp substrate :
No
CYP1A2 inhibitor :
No
CYP2C19 inhibitor :
No
CYP2C9 inhibitor :
No
CYP2D6 inhibitor :
No
CYP3A4 inhibitor :
No
Log Kp (skin permeation) :
-6.72 cm/s
Lipophilicity
Log Po/w (iLOGP) :
2.38
Log Po/w (XLOGP3) :
1.0
Log Po/w (WLOGP) :
1.46
Log Po/w (MLOGP) :
1.31
Log Po/w (SILICOS-IT) :
1.35
Consensus Log Po/w :
1.5
Druglikeness
Lipinski :
0.0
Ghose :
None
Veber :
0.0
Egan :
0.0
Muegge :
1.0
Bioavailability Score :
0.55
Water Solubility
Log S (ESOL) :
-1.35
Solubility :
8.19 mg/ml ; 0.0442 mol/l
Class :
Very soluble
Log S (Ali) :
-1.69
Solubility :
3.8 mg/ml ; 0.0205 mol/l
Class :
Very soluble
Log S (SILICOS-IT) :
-1.61
Solubility :
4.51 mg/ml ; 0.0243 mol/l
Class :
Soluble
Medicinal Chemistry
PAINS :
0.0 alert
Brenk :
0.0 alert
Leadlikeness :
1.0
Synthetic accessibility :
2.55
Application In Synthesis of [ 76308-28-6 ]
* All experimental methods are cited from the reference, please refer to the original source for details. We do not guarantee the accuracy of the content in the reference.
Upstream synthesis route of [ 76308-28-6 ]
Downstream synthetic route of [ 76308-28-6 ]
1
[ 124-40-3 ]
[ 76308-28-6 ]
[ 76308-38-8 ]
3
[ 76308-28-6 ]
[ 2952-00-3 ]
4
[ 76308-28-6 ]
[ 76308-32-2 ]
5
[ 76308-28-6 ]
[ 76308-33-3 ]
6
[ 76308-28-6 ]
[ 76308-34-4 ]
7
[ 76308-28-6 ]
[ 76308-35-5 ]
8
[ 76308-28-6 ]
[ 76308-36-6 ]
9
[ 76308-28-6 ]
[ 76308-37-7 ]
10
[ 24424-99-5 ]
[ 76308-28-6 ]
[ 946598-34-1 ]
Yield Reaction Conditions Operation in experiment
60%
With triethylamine;dmap; In dichloromethane; for 8.0h;
Step 3: Trans (4-tert-Butoxycarbonylamino-cyclohexyl)-acetic acid ethyl ester To a solution of trans-(4-Amino-cyclohexyl)-acetic acid ethyl ester (1.28 g, 7 mmol), in dichloromethane (15 mL), di-tert-butyl-dicarbonate (2.26 g, 10 mmol), triethylamine (0.699 mL, 7 mmol) and 4-dimethylaminopyridine (0.042 mL, 0.35 mmol) were added. The mixture was stirred for 8 h until TLC indicated completion of the reaction. Water was added and the solution was extracted three times with dichloromethane. The combined organic layers were washed with water and brine, dried over magnesium sulfate, filtered and evaporated. The crude product was purified by flash-chromatography on silica gel with hexane:ethyl acetate (4:2 to 3:2) to give 1.2 g (60%) of the product as a white solid. MS (m/e): 284.4 (M-H+).
11
[ 64-17-5 ]
[ 2952-00-3 ]
[ 76308-28-6 ]
12
[ 104-03-0 ]
[ 76308-28-6 ]
13
[ 76308-28-6 ]
[ 215790-29-7 ]
14
[ 76308-28-6 ]
[ 839712-12-8 ]
15
[ 76308-28-6 ]
tert-butyl (trans-4-(2-(7-nitro-3,4-dihydroisoquinolin-2(1H)-yl)ethyl)cyclohexyl)carbamate
[ No CAS ]
16
[ 76308-28-6 ]
[ 215790-43-5 ]
17
[ 76308-28-6 ]
tert-butyl (trans-4-(2-(4-(2,3-dichlorophenyl)-1,4-diazepan-1-yl)ethyl)cyclohexyl)carbamate
[ No CAS ]
18
[ 76308-28-6 ]
trans N-tert-butoxycarbonyl-4-{2-[4-(2,3-dichlorophenyl)-piperazin-1-yl]ethyl}-cyclohexylamine
[ No CAS ]
19
[ 76308-28-6 ]
trans-4-(2-(3,4-dihydroisoquinolin-2(1H)-yl)ethyl)cyclohexanamine dihydrochloride
[ No CAS ]
20
[ 76308-28-6 ]
2-(2-(trans-4-aminocyclohexyl)ethyl)-1,2,3,4-tetrahydroisoquinoline-7-carbonitrile dihydrochloride
[ No CAS ]
21
[ 76308-28-6 ]
N-(trans-4-(2-(3,4-dihydroisoquinolin-2(1H)-yl)ethyl)cyclohexyl)acetamide
[ No CAS ]
22
[ 76308-28-6 ]
N-(trans-4-(2-(7-cyano-3,4-dihydroisoquinolin-2(1H)-yl)ethyl)cyclohexyl)acetamide
[ No CAS ]
23
[ 76308-28-6 ]
ethyl (trans-4-(2-(3,4-dihydroisoquinolin-2(1H)-yl)ethyl)cyclohexyl)carbamate
[ No CAS ]
24
[ 76308-28-6 ]
isopropyl (trans-4-(2-(3,4-dihydroisoquinolin-2(1H)-yl)ethyl)cyclohexyl)carbamate
[ No CAS ]
25
[ 76308-28-6 ]
isobutyl (trans-4-(2-(3,4-dihydroisoquinolin-2(1H)-yl)ethyl)cyclohexyl)carbamate
[ No CAS ]
26
[ 76308-28-6 ]
tert-butyl (trans-4-(2-(3,4-dihydroisoquinolin-2(1H)-yl)-ethyl)cyclohexyl)carbamate
[ No CAS ]
27
[ 76308-28-6 ]
phenyl (trans-4-(2-(3,4-dihydroisoquinolin-2(1H)-yl)ethyl)cyclohexyl)carbamate
[ No CAS ]
28
[ 76308-28-6 ]
3-(trans-4-(2-(3,4-dihydroisoquinolin-2(1H)-yl)ethyl)cyclohexyl)-1,1-dimethylurea
[ No CAS ]
29
[ 76308-28-6 ]
1-(tert-butyl)-3-(trans-4-(2-(3,4-Dihydroisoquinolin-2(1H)-yl)ethyl)cyclohexyl)urea
[ No CAS ]
30
[ 76308-28-6 ]
trans-4-(2-(4-(2,3-dichlorophenyl)piperazin-1-yl)ethyl)cyclohexan-1-amine
[ No CAS ]
31
[ 76308-28-6 ]
SB 269652
[ No CAS ]
32
[ 76308-28-6 ]
ethyl 2-(trans-4-((tert-butoxycarbonyl)(methyl)amino)cyclohexyl)acetate
[ No CAS ]
33
[ 76308-28-6 ]
[ 400899-28-7 ]
34
[ 76308-28-6 ]
tert-butyl (trans-4-(2-(7-cyano-3,4-dihydroisoquinolin-2(1H)-yl)ethyl)cyclohexyl)(methyl)carbamate
[ No CAS ]
35
[ 76308-28-6 ]
C19 H27 N3
[ No CAS ]
36
[ 76308-28-6 ]
C28 H40 N4 O3
[ No CAS ]
37
[ 76308-28-6 ]
C28 H40 N4 O3
[ No CAS ]
38
[ 76308-28-6 ]
N-(trans-4-(2-(7-cyano-3,4-dihydroisoquinolin-2(1H)-yl)ethyl)cyclohexyl)benzofuran-2-carboxamide hydrochloride
[ No CAS ]
39
[ 76308-28-6 ]
N-(trans-4-(2-(7-cyano-3,4-dihydroisoquinolin-2(1H)-yl)ethyl)cyclohexyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxamide dihydrochloride
[ No CAS ]
40
[ 76308-28-6 ]
N-(trans-4-(2-(7-cyano-3,4-dihydroisoquinolin-2(1H)-yl)-ethyl)cyclohexyl)-N-methyl-1H-indole-2-carboxamide
[ No CAS ]
41
[ 76308-28-6 ]
N-(trans-4-(2-(7-cyano-3,4-dihydroisoquinolin-2(1H)-yl)ethyl)cyclohexyl)benzofuran-2-carboxamide
[ No CAS ]
42
[ 76308-28-6 ]
N-(trans-4-(2-(7-cyano-3,4-dihydroisoquinolin-2(1H)-yl)ethyl)cyclohexyl)benzo[d]oxazole-2-carboxamide
[ No CAS ]
43
[ 76308-28-6 ]
N-(trans-4-(2-(7-cyano-3,4-dihydroisoquinolin-2(1H)-yl)ethyl)cyclohexyl)-1H-indene-2-carboxamide
[ No CAS ]
44
[ 76308-28-6 ]
N-(trans-4-(2-(7-cyano-3,4-dihydroisoquinolin-2(1H)-yl)ethyl)cyclohexyl)-1-methyl-1H-indole-2-carboxamide
[ No CAS ]
45
[ 76308-28-6 ]
N-(trans-4-(2-(3,4-dihydroisoquinolin-2(1H)-yl)ethyl)cyclohexyl)-1H-indole-2-carboxamide
[ No CAS ]
46
[ 76308-28-6 ]
N-(trans-4-(2-(7-cyano-3,4-dihydroisoquinolin-2(1H)-yl)ethyl)cyclohexyl)-1H-benzo[d]imidazole-2-carboxamide
[ No CAS ]
47
[ 76308-28-6 ]
N-(trans-4-(2-(7-cyano-3,4-dihydroisoquinolin-2(1H)-yl)ethyl)cyclohexyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxamide
[ No CAS ]
48
[ 76308-28-6 ]
N-(trans-4-(2-(7-cyano-3,4-dihydroisoquinolin-2(1H)-yl)ethyl)cyclohexyl)-1H-pyrrole-2-carboxamide
[ No CAS ]
49
[ 76308-28-6 ]
(R)-N-(trans-4-(2-(7-cyano-3,4-dihydroisoquinolin-2(1H)-yl)ethyl)cyclohexyl)pyrrolidine-2-carboxamide
[ No CAS ]
50
[ 76308-28-6 ]
(S)-N-(trans-4-(2-(7-cyano-3,4-dihydroisoquinolin-2(1H)-yl)ethyl)cyclohexyl)pyrrolidine-2-carboxamide
[ No CAS ]
51
[ 76308-28-6 ]
N-(trans-4-(2-(7-fluoro-3,4-dihydroisoquinolin-2(1H)-yl)ethyl)cyclohexyl)-1H-indole-2-carboxamide
[ No CAS ]
52
[ 76308-28-6 ]
N-(trans-4-(2-(7-chloro-3,4-dihydroisoquinolin-2(1H)-yl)ethyl)cyclohexyl)-1H-indole-2-carboxamide
[ No CAS ]
53
[ 76308-28-6 ]
N-(trans-4-(2-(7-bromo-3,4-dihydroisoquinolin-2(1H)-yl)ethyl)cyclohexyl)-1H-indole-2-carboxamide
[ No CAS ]
54
[ 76308-28-6 ]
N-(trans-4-(2-(7-(trifluoromethyl)-3,4-dihydroisoquinolin-2(1H)-yl)ethyl)cyclohexyl)-1H-indole-2-carboxamide
[ No CAS ]
55
[ 76308-28-6 ]
tert-butyl (trans-4-(2-(7-fluoro-3,4-dihydroisoquinolin-2(1H)-yl)ethyl)cyclohexyl)carbamate
[ No CAS ]
56
[ 76308-28-6 ]
tert-butyl (trans-4-(2-(7-chloro-3,4-dihydroisoquinolin-2(1H)-yl)ethyl)cyclohexyl)carbamate
[ No CAS ]
57
[ 76308-28-6 ]
tert-butyl (trans-4-(2-(7-bromo-3,4-dihydroisoquinolin-2(1H)-yl)ethyl)cyclohexyl)carbamate
[ No CAS ]
58
[ 76308-28-6 ]
tert-butyl (trans-4-(2-(7-(trifluoromethyl)-3,4-dihydroisoquinolin-2(1H)-yl)ethyl)cyclohexyl)carbamate
[ No CAS ]
59
[ 76308-28-6 ]
tert-butyl (trans-4-(2-(4,5-dihydro-1H-benzo[c]azepin-2(3H)-yl)ethyl)cyclohexyl)carbamate
[ No CAS ]
60
[ 76308-28-6 ]
tert-butyl (trans-4-(2-(6,7-dihydrothieno[3,2-c]pyridin-5(4H)-yl)ethyl)cyclohexyl)carbamate
[ No CAS ]
61
[ 76308-28-6 ]
tert-butyl (trans-4-(2-(4-(2-methoxyphenyl)piperazin-1-yl)-ethyl)cyclohexyl)carbamate
[ No CAS ]
62
[ 76308-28-6 ]
trans-4-(2-(7-fluoro-3,4-dihydroisoquinolin-2(1H)-yl)ethyl)cyclohexanamine
[ No CAS ]
63
[ 76308-28-6 ]
N-(trans-4-(2-(4,5-dihydro-1H-benzo[c]azepin-2(3H)-yl)ethyl)cyclohexyl)-1H-indole-2-carboxamide
[ No CAS ]
64
[ 76308-28-6 ]
trans-4-(2-(7-chloro-3,4-dihydroisoquinolin-2(1H)-yl)ethyl)cyclohexanamine
[ No CAS ]
65
[ 76308-28-6 ]
trans-4-(2-(7-bromo-3,4-dihydroisoquinolin-2(1H)-yl)ethyl)cyclohexanamine
[ No CAS ]
66
[ 76308-28-6 ]
trans-4-(2-(7-(trifluoromethyl)-3,4-dihydroisoquinolin-2(1H)-yl)ethyl)cyclohexanamine
[ No CAS ]
67
[ 76308-28-6 ]
trans-4-(2-(4,5-dihydro-1H-benzo[c]azepin-2(3H)-yl)ethyl)cyclohexanamine
[ No CAS ]
68
[ 76308-28-6 ]
trans-4-(2-(6,7-dihydrothieno[3,2-c]pyridin-5(4H)-yl)ethyl)cyclohexanamine
[ No CAS ]
69
[ 76308-28-6 ]
trans-4-(2-(4-(2-methoxyphenyl)piperazin-1-yl)ethyl)cyclohexan-1-amine trihydrochloride
[ No CAS ]
70
[ 76308-28-6 ]
N-(trans-4-(2-(6,7-dihydrothieno[3,2-c]pyridin-5(4H)-yl)ethyl)cyclohexyl)-1H-indole-2-carboxamide
[ No CAS ]
71
[ 76308-28-6 ]
2-(2-((trans)-4-aminocyclohexyl)ethyl)-1,2,3,4-tetrahydroisoquinoline-7-carbonitrile
[ No CAS ]
72
[ 76308-28-6 ]
N-(trans-4-(2-(4-(2-methoxyphenyl)piperazin-1-yl)ethyl)cyclohexyl)-1H-indole-2-carboxamide
[ No CAS ]
73
ethyl 2-{(trans/cis)-4-[(tert-butoxycarbonyl)amino]cyclohexyl}acetate
[ No CAS ]
[ 76308-28-6 ]
[ 76308-15-1 ]
74
[ 76308-28-6 ]
3-(trans-4-{2-[4-(2,3-dichlorophenyl)piperazin-1-yl]-2-oxoethyl}cyclohexyl)-1,1-dimethylurea
[ No CAS ]
75
[ 76308-28-6 ]
2-(trans-4-(3,3-dimethylureido)cyclohexyl)acetyl chloride
[ No CAS ]
76
[ 76308-28-6 ]
trans-N-{4-[2-[4-(2,3-dichlorophenyl)piperazine-1-yl]ethyl]cyclohexyl}-N',N'-dimethylurea hydrochloride
[ No CAS ]
77
[ 76308-28-6 ]
trans-2-(4-(3,3-dimethylureido)cyclohexyl)acetic acid
[ No CAS ]
78
[ 76308-28-6 ]
[ 79-44-7 ]
ethyl 2-((trans)-4-(3,3-dimethylureido)cyclohexyl)acetate
[ No CAS ]
Yield Reaction Conditions Operation in experiment
5.2 g
With sodium hydroxide; In dichloromethane; at 30.0℃; for 5.0h;
Take 5.0 g (0.032 mol) of the compound ethyl 2- (4-aminocyclohexyl) acetate,Add 50ml of dichloromethane, 8.5g (2eq) of 30% sodium hydroxide solution,Added under stirring N, N- dimethylformamide chloride 6.9g (0.064mol),The reaction was stirred at 30 C for 5h.Point the plate to control, and the reaction is over. Add 50ml of water to the reaction system.Stir for 5 minutes and separate the layers, separate the organic phase, dry and spin dry to obtain 5.2 g of the compound of formula I;