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

• ChemBase ID: 212430
• Molecular Formular: C23H31N3O
• Molecular Mass: 365.51174
• Monoisotopic Mass: 365.24671263
• SMILES: c1(C2N3C[C@]4(C(=O)[C@](CN2C4)(C3)CCCC)C)cn(c2c1cccc2)CC
• Canonical SMILES: CCCC[C@]12CN3C[C@@](C2=O)(CN(C1)C3c1cn(c2c1cccc2)CC)C
• InChI: InChI=1S/C23H31N3O/c1-4-6-11-23-15-25-13-22(3,21(23)27)14-26(16-23)20(25)18-12-24(5-2)19-10-8-7-9-17(18)19/h7-10,12,20H,4-6,11,13-16H2,1-3H3/t20?,22-,23+
• InChIKey: VHJWQMUGOBJFQY-BRTIRZTQSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164268340
• PubChem CID: 4964926

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.8110778
• LogD (pH = 7.4): 4.867119
• Log P: 4.9286933
• Molar Refractivity: 109.5454 cm^3
• Polarizability: 44.062813 Å^3
• Polar Surface Area: 28.48 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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