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

• ChemBase ID: 212919
• Molecular Formular: C23H31N3O2
• Molecular Mass: 381.51114
• Monoisotopic Mass: 381.24162725
• SMILES: c1(C2N3C[C@@]4(C(=O)[C@@](CN2C4)(C3)CCC)CCC)c2c([nH]c1)ccc(c2)OC
• Canonical SMILES: CCC[C@]12CN3C[C@@](C2=O)(CN(C1)C3c1c[nH]c2c1cc(OC)cc2)CCC
• InChI: InChI=1S/C23H31N3O2/c1-4-8-22-12-25-14-23(9-5-2,21(22)27)15-26(13-22)20(25)18-11-24-19-7-6-16(28-3)10-17(18)19/h6-7,10-11,20,24H,4-5,8-9,12-15H2,1-3H3/t20?,22-,23+
• InChIKey: JGYJXIVLUROVTG-BRTIRZTQSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164268829
• PubChem CID: 4966196

CALCULATED PROPERTIES

• Acid pKa: 16.051094
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.4965138
• LogD (pH = 7.4): 4.5704775
• Log P: 4.635107
• Molar Refractivity: 110.9643 cm^3
• Polarizability: 44.789154 Å^3
• Polar Surface Area: 48.57 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds