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

• ChemBase ID: 211412
• Molecular Formular: C22H29N3O2
• Molecular Mass: 367.48456
• Monoisotopic Mass: 367.22597718
• SMILES: c1(C2N3C[C@]4(C(=O)[C@@](C3)(CN2C4)CCCC)C)c2c([nH]c1)ccc(c2)OC
• Canonical SMILES: CCCC[C@]12CN3C[C@@](C2=O)(CN(C1)C3c1c[nH]c2c1cc(OC)cc2)C
• InChI: InChI=1S/C22H29N3O2/c1-4-5-8-22-13-24-11-21(2,20(22)26)12-25(14-22)19(24)17-10-23-18-7-6-15(27-3)9-16(17)18/h6-7,9-10,19,23H,4-5,8,11-14H2,1-3H3/t19?,21-,22+
• InChIKey: OKJLXKYCWHGVED-XDNSSPFJSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164267322
• PubChem CID: 4838287

CALCULATED PROPERTIES

• Acid pKa: 16.051094
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.3334644
• LogD (pH = 7.4): 4.157934
• Log P: 4.1905384
• Molar Refractivity: 106.3633 cm^3
• Polarizability: 42.943794 Å^3
• Polar Surface Area: 48.57 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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