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

• ChemBase ID: 189063
• Molecular Formular: C24H33N3O
• Molecular Mass: 379.53832
• Monoisotopic Mass: 379.26236269
• SMILES: c1(c(n(c2c1cccc2)C)C)C1N2C[C@]3(C(=O)[C@](CN1C3)(C2)C(C)C)C(C)C
• Canonical SMILES: CC([C@]12CN3C[C@@](C2=O)(CN(C1)C3c1c(C)n(c2c1cccc2)C)C(C)C)C
• InChI: InChI=1S/C24H33N3O/c1-15(2)23-11-26-13-24(16(3)4,22(23)28)14-27(12-23)21(26)20-17(5)25(6)19-10-8-7-9-18(19)20/h7-10,15-16,21H,11-14H2,1-6H3/t21?,23-,24+
• InChIKey: FKFWIXWBKGTGMI-DIMPSALBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5s,7s)-2-(1,2-dimethyl-1H-indol-3-yl)-5,7-bis(propan-2-yl)-1,3-diazatricyclo[3.3.1.1^3,^7]decan-6-one
• IUPAC Traditional name: (5s,7s)-2-(1,2-dimethylindol-3-yl)-5,7-diisopropyl-1,3-diazatricyclo[3.3.1.1^3,^7]decan-6-one

Database IDs

• PubChem SID: 164244973
• PubChem CID: 1427233

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.9066556
• LogD (pH = 7.4): 4.554225
• Log P: 4.9009166
• Molar Refractivity: 114.4427 cm^3
• Polarizability: 45.8272 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