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

• ChemBase ID: 212526
• Molecular Formular: C23H23N3O
• Molecular Mass: 357.44822
• Monoisotopic Mass: 357.18411237
• SMILES: [C@@]12(C(=O)[C@@]3(CN(C(c4c[nH]c5c4cccc5)N(C2)C3)C1)C)c1ccccc1
• Canonical SMILES: O=C1[C@]2(C)CN3C[C@]1(CN(C2)C3c1c[nH]c2c1cccc2)c1ccccc1
• InChI: InChI=1S/C23H23N3O/c1-22-12-25-14-23(21(22)27,16-7-3-2-4-8-16)15-26(13-22)20(25)18-11-24-19-10-6-5-9-17(18)19/h2-11,20,24H,12-15H2,1H3/t20?,22-,23+
• InChIKey: NVGIOBOQEHGFJN-BRTIRZTQSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164268436
• PubChem CID: 1510926

CALCULATED PROPERTIES

• Acid pKa: 15.722748
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.892086
• LogD (pH = 7.4): 4.063965
• Log P: 4.1483073
• Molar Refractivity: 106.1921 cm^3
• Polarizability: 42.69994 Å^3
• Polar Surface Area: 39.34 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Isomers (4:3)
• Classification: Derivatives & analogs of Natural Compounds