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

• ChemBase ID: 194054
• Molecular Formular: C23H31N3O
• Molecular Mass: 365.51174
• Monoisotopic Mass: 365.24671263
• SMILES: c1(C2N3C[C@]4(C(=O)[C@](CN2C4)(C3)CCC)CCC)c([nH]c2c1cccc2)C
• Canonical SMILES: CCC[C@]12CN3C[C@@](C2=O)(CN(C1)C3c1c(C)[nH]c2c1cccc2)CCC
• InChI: InChI=1S/C23H31N3O/c1-4-10-22-12-25-14-23(11-5-2,21(22)27)15-26(13-22)20(25)19-16(3)24-18-9-7-6-8-17(18)19/h6-9,20,24H,4-5,10-15H2,1-3H3/t20?,22-,23+
• InChIKey: ZLMYVFSXSLAGMQ-BRTIRZTQSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164249964
• PubChem CID: 1426736

CALCULATED PROPERTIES

• Acid pKa: 15.948961
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.3358443
• LogD (pH = 7.4): 4.8001685
• Log P: 4.9923396
• Molar Refractivity: 109.6508 cm^3
• Polarizability: 44.06462 Å^3
• Polar Surface Area: 39.34 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds