(5s,7s)-2-(1-benzyl-1H-indol-3-yl)-5,7-dimethyl-1,3-diazatricyclo[3.3.1.13,7]decan-6-one

• ChemBase ID: 183014
• Molecular Formular: C25H27N3O
• Molecular Mass: 385.50138
• Monoisotopic Mass: 385.2154125
• SMILES: c1(C2N3C[C@@]4(C(=O)[C@](C3)(CN2C4)C)C)cn(c2c1cccc2)Cc1ccccc1
• Canonical SMILES: O=C1[C@]2(C)CN3C[C@@]1(C)CN(C2)C3c1cn(c2c1cccc2)Cc1ccccc1
• InChI: InChI=1S/C25H27N3O/c1-24-14-27-16-25(2,23(24)29)17-28(15-24)22(27)20-13-26(12-18-8-4-3-5-9-18)21-11-7-6-10-19(20)21/h3-11,13,22H,12,14-17H2,1-2H3/t22?,24-,25+
• InChIKey: MJZMCKDOOGJWCZ-WINZOAQQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5s,7s)-2-(1-benzyl-1H-indol-3-yl)-5,7-dimethyl-1,3-diazatricyclo[3.3.1.1^3,^7]decan-6-one
• IUPAC Traditional name: (1r,5S,7R)-2-(1-benzylindol-3-yl)-5,7-dimethyl-1,3-diazatricyclo[3.3.1.1^3,^7]decan-6-one

Database IDs

• PubChem SID: 164238924
• PubChem CID: 1097629

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.9769394
• LogD (pH = 7.4): 4.9176445
• Log P: 4.9626527
• Molar Refractivity: 115.6064 cm^3
• Polarizability: 46.311825 Å^3
• Polar Surface Area: 28.48 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds