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

• ChemBase ID: 189352
• Molecular Formular: C23H31N3O
• Molecular Mass: 365.51174
• Monoisotopic Mass: 365.24671263
• SMILES: [C@]12(C(=O)[C@]3(CN(C(c4c([nH]c5c4cccc5)C)N(C2)C3)C1)C(C)C)C(C)C
• Canonical SMILES: CC([C@]12CN3C[C@@](C2=O)(CN(C1)C3c1c(C)[nH]c2c1cccc2)C(C)C)C
• InChI: InChI=1S/C23H31N3O/c1-14(2)22-10-25-12-23(15(3)4,21(22)27)13-26(11-22)20(25)19-16(5)24-18-9-7-6-8-17(18)19/h6-9,14-15,20,24H,10-13H2,1-5H3/t20?,22-,23+
• InChIKey: BCYHOAUDLKDRLV-BRTIRZTQSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164245262
• PubChem CID: 1426757

CALCULATED PROPERTIES

• Acid pKa: 15.948961
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.7101197
• LogD (pH = 7.4): 4.3450303
• Log P: 4.6772404
• Molar Refractivity: 109.546 cm^3
• Polarizability: 44.06462 Å^3
• Polar Surface Area: 39.34 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds