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CAS No. : | 1527503-11-2 | MDL No. : | MFCD28133403 |
Formula : | C19H27N3O2 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | BKCDJTRMYWSXMC-UHFFFAOYSA-N |
M.W : | 329.44 | Pubchem ID : | 76285486 |
Synonyms : |
|
Num. heavy atoms : | 24 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.63 |
Num. rotatable bonds : | 6 |
Num. H-bond acceptors : | 4.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 103.25 |
TPSA : | 60.08 Ų |
GI absorption : | High |
BBB permeant : | Yes |
P-gp substrate : | Yes |
CYP1A2 inhibitor : | No |
CYP2C19 inhibitor : | No |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | Yes |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -6.78 cm/s |
Log Po/w (iLOGP) : | 3.32 |
Log Po/w (XLOGP3) : | 2.16 |
Log Po/w (WLOGP) : | 2.22 |
Log Po/w (MLOGP) : | 2.46 |
Log Po/w (SILICOS-IT) : | 3.76 |
Consensus Log Po/w : | 2.78 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -3.03 |
Solubility : | 0.306 mg/ml ; 0.000928 mol/l |
Class : | Soluble |
Log S (Ali) : | -3.05 |
Solubility : | 0.291 mg/ml ; 0.000882 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -4.94 |
Solubility : | 0.00376 mg/ml ; 0.0000114 mol/l |
Class : | Moderately soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 0.0 |
Synthetic accessibility : | 4.04 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P280-P305+P351+P338 | UN#: | N/A |
Hazard Statements: | H302 | Packing Group: | N/A |
GHS Pictogram: |
* 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.
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
28% | at 80℃; for 5 h; | Step 55’-methoxy-6’-(3-(pyrrolidin-1 -yl)propoxy)spiro[cyclobutane-1 ,3’-indol]-2’-amine10208] A solution of 1-(5-methoxy-2-nitro-4-(3-(pyrroli- din-i -yl)propoxy)phenyl)cyclobutanecarbonitrile (0.063 g, 1.742 mmol), from Step 4, in acetic acid (10 mE), was treated with 10percent Pd/C (0.56 g, 0.523 mmol). The mixture was stirred under an atmosphere of hydrogen at 80° C. for 5 hours. The catalyst was filtered off and washed with EtOH. The filtrate was concentrated and resulting crude product was purification by flash chromatography (silica gel, 15-25percent 3N methanolic ammonia/dichloromethane) to afford 0.161 g (28percent) of 5’-methoxy-6’-(3-(pyrrolidin-i -yl)propoxy)spiro[cyclobutane-i,3’-indol]-2’-amine ‘H NMR (400 MHz, METHANOE-D4) ö 7.28 (s, 1H), 6.71 (s, 1H), 4.11 (t, J=5.7 Hz, 2H), 3.88 (s, 3H), 3.27-3.19 (m, 6H), 2.63 (t, J=9.9 Hz, 2H),2.52-2.42 (m, 1H), 2.38 (dd, J=13.0, 10.4 Hz, 2H), 2.31-2.22 (m, 1H), 2.17 (dt, J=12.8, 6.2 Hz, 2H), 2.04 (t, J=6.8 Hz, 6H). MS (ESI) mlz 330 (M+H). |