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

• ChemBase ID: 211745
• Molecular Formular: C23H31N3O
• Molecular Mass: 365.51174
• Monoisotopic Mass: 365.24671263
• SMILES: c1(c(n(c2c1cccc2)CC)C)C1N2C[C@]3(C(=O)[C@@](C2)(CN1C3)CCC)C
• Canonical SMILES: CCC[C@]12CN3C[C@@](C2=O)(CN(C1)C3c1c2ccccc2n(c1C)CC)C
• InChI: InChI=1S/C23H31N3O/c1-5-11-23-14-24-12-22(4,21(23)27)13-25(15-23)20(24)19-16(3)26(6-2)18-10-8-7-9-17(18)19/h7-10,20H,5-6,11-15H2,1-4H3/t20?,22-,23+
• InChIKey: NSJJGTWKCCCOQT-BRTIRZTQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5s,7s)-2-(1-ethyl-2-methyl-1H-indol-3-yl)-5-methyl-7-propyl-1,3-diazatricyclo[3.3.1.1^3,^7]decan-6-one
• IUPAC Traditional name: (1S,5R,7S)-2-(1-ethyl-2-methylindol-3-yl)-5-methyl-7-propyl-1,3-diazatricyclo[3.3.1.1^3,^7]decan-6-one

Database IDs

• PubChem SID: 164267655
• PubChem CID: 4839025

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.3007329
• LogD (pH = 7.4): 4.5727663
• Log P: 4.6836863
• Molar Refractivity: 110.0941 cm^3
• Polarizability: 43.98066 Å^3
• Polar Surface Area: 28.48 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Isomers (2:1)
• Classification: Derivatives & analogs of Natural Compounds