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[ CAS No. 170921-48-9 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 170921-48-9
Chemical Structure| 170921-48-9
Chemical Structure| 170921-48-9
Structure of 170921-48-9 * Storage: {[proInfo.prStorage]}
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Product Details of [ 170921-48-9 ]

CAS No. :170921-48-9 MDL No. :MFCD13152416
Formula : C14H19N3O Boiling Point : -
Linear Structure Formula :- InChI Key :BCWSNKPUZNJPGJ-UHFFFAOYSA-N
M.W : 245.32 Pubchem ID :10538338
Synonyms :

Calculated chemistry of [ 170921-48-9 ]

Physicochemical Properties

Num. heavy atoms : 18
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.5
Num. rotatable bonds : 2
Num. H-bond acceptors : 3.0
Num. H-bond donors : 2.0
Molar Refractivity : 81.31
TPSA : 44.37 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -7.16 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.16
Log Po/w (XLOGP3) : 0.89
Log Po/w (WLOGP) : -0.6
Log Po/w (MLOGP) : 1.27
Log Po/w (SILICOS-IT) : 1.62
Consensus Log Po/w : 1.07

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 0.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -2.04
Solubility : 2.26 mg/ml ; 0.0092 mol/l
Class : Soluble
Log S (Ali) : -1.41
Solubility : 9.62 mg/ml ; 0.0392 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -4.06
Solubility : 0.0212 mg/ml ; 0.0000863 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.76

Safety of [ 170921-48-9 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 170921-48-9 ]

* 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.

  • Downstream synthetic route of [ 170921-48-9 ]

[ 170921-48-9 ] Synthesis Path-Downstream   1~19

  • 1
  • [ 77287-34-4 ]
  • [ 170921-49-0 ]
  • [ 170921-48-9 ]
  • 2
  • [ 170921-48-9 ]
  • [ 56186-25-5 ]
  • 4
  • [ 136624-42-5 ]
  • [ 170921-48-9 ]
  • 5
  • [ 170921-48-9 ]
  • 8-[4-(4-fluoro-phenyl)-4-oxo-butyl]-1-methyl-1,3,8-triaza-spiro[4.5]decan-4-one [ No CAS ]
  • 6
  • [ 170921-48-9 ]
  • [ 170921-52-5 ]
  • 7
  • [ 590-86-3 ]
  • [ 170921-48-9 ]
  • [ 851338-35-7 ]
YieldReaction ConditionsOperation in experiment
With sodium cyanoborohydride; In 1,2-dichloro-ethane; at 20.0℃; for 16.0h; Example 73 (racscis)-8-(2-Hydroxy-2-phenyl-cyclohexy1)-1-(3-methyl-butyl)-1, 3, 8-triaza- spiro [4.5] decan-4-one; a) 8-Benzyl-1- (3-methyl-butyl)-1, 3, 8-triaza-spiro [4. 5 decan-4-one; To a solution of 100 mg (0.408 mmol) 8-benzyl-1, 3,8-triaza-spiro [4, 5] decan-4-one (m. p. 164-166 C) and 0.062 ml (49.2 mg, 0.571 mmol) isovaleraldehyde in 3 ml 1,2- dichloroethane were added 130 mg (0.611 mmol) sodium triacetoxyborohydride and the mixture stirred at ambient temperature for 16 h. Then the reaction mixture was quenched with 10 ml saturated aqueous NaHC03-solution and extracted with dichloromethane. The organic extracts were washed with brine, dried over Na2SOj, filtered and evaporated: 128 mg 8-benzyl-1- (3-methyl-butyl)-1, 3,8-triaza- spiro [4. 5] decan-4-one as colourless crystals : m. p. 139-140 C, MS (ISP): 316.4 MH+.
  • 8
  • [ 170921-49-0 ]
  • [ 170921-48-9 ]
  • 9
  • [ 170921-48-9 ]
  • C20H24N4O2 [ No CAS ]
  • 10
  • [ 170921-48-9 ]
  • tert-butyl 8-(2-((tert-butyoxycarbonyl)amino)ethyl)-4-oxo-1,3,8-triazaspiron[4.5]decane-1-carboxylate [ No CAS ]
  • 11
  • [ 170921-48-9 ]
  • tert-butyl 4-oxo-1,3,8-triazaspiron[4.5]decane-1-carboxylate [ No CAS ]
  • 12
  • [ 170921-48-9 ]
  • 8-(2-aminoethyl)-1,3,8-triazaspiron[4.5]decan-4-one trihydrochloride [ No CAS ]
  • 13
  • [ 170921-48-9 ]
  • 2-((2-4-oxo-1,3,8-triazaspiro[4.5]decan-8-yl)ethyl)isoindoline-1,3-dione trifluoroacetic acid [ No CAS ]
  • 14
  • [ 170921-48-9 ]
  • 2-((2-4-oxo-(pyridine-3-methyl)-1,3,8-triazaspiro[4.5]decan-8-yl)ethyl)isoindoline-1,3-dione [ No CAS ]
  • 15
  • [ 170921-48-9 ]
  • C23H24N5O3 [ No CAS ]
  • 16
  • [ 170921-48-9 ]
  • 8-(2-aminoethyl)1-(pyridine-3ylmethyl)1,3,8-triazaspiro[4.5]decan-4one [ No CAS ]
  • 17
  • [ 170921-48-9 ]
  • C26H29N5O2 [ No CAS ]
  • 18
  • [ 24424-99-5 ]
  • [ 170921-48-9 ]
  • tert-butyl 8-benzyl-4-oxo-1,3,8-triazaspiron[4.5]decane-1-carboxylate [ No CAS ]
  • 19
  • C14H17N3O [ No CAS ]
  • [ 170921-48-9 ]
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