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

• ChemBase ID: 189423
• Molecular Formular: C22H29N3O
• Molecular Mass: 351.48516
• Monoisotopic Mass: 351.23106256
• SMILES: c1(c(n(c2c1cccc2)C)C)C1N2C[C@@]3(C(=O)[C@](C2)(CN1C3)CC)CC
• Canonical SMILES: CC[C@]12CN3C[C@@](C2=O)(CN(C1)C3c1c(C)n(c2c1cccc2)C)CC
• InChI: InChI=1S/C22H29N3O/c1-5-21-11-24-13-22(6-2,20(21)26)14-25(12-21)19(24)18-15(3)23(4)17-10-8-7-9-16(17)18/h7-10,19H,5-6,11-14H2,1-4H3/t19?,21-,22+
• InChIKey: QBEDYTZXZIHXCV-XDNSSPFJSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164245333
• PubChem CID: 1426467

CALCULATED PROPERTIES

• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.7211268
• LogD (pH = 7.4): 4.152455
• Log P: 4.326878
• Molar Refractivity: 105.3455 cm^3
• Polarizability: 42.13447 Å^3
• Polar Surface Area: 28.48 Å^2

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds