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

• ChemBase ID: 213220
• Molecular Formular: C26H29N3O
• Molecular Mass: 399.52796
• Monoisotopic Mass: 399.23106256
• SMILES: c1(c(n(c2c1cccc2)Cc1ccccc1)C)C1N2C[C@@]3(C(=O)[C@](C2)(CN1C3)C)C
• Canonical SMILES: O=C1[C@]2(C)CN3C[C@@]1(C)CN(C2)C3c1c(C)n(c2c1cccc2)Cc1ccccc1
• InChI: InChI=1S/C26H29N3O/c1-18-22(23-27-14-25(2)15-28(23)17-26(3,16-27)24(25)30)20-11-7-8-12-21(20)29(18)13-19-9-5-4-6-10-19/h4-12,23H,13-17H2,1-3H3/t23?,25-,26+
• InChIKey: PDEMSGDZWSUQIM-VORXZUAXSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164269130
• PubChem CID: 1508329

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.98797
• LogD (pH = 7.4): 5.092054
• Log P: 5.162214
• Molar Refractivity: 120.7561 cm^3
• Polarizability: 48.075924 Å^3
• Polar Surface Area: 28.48 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds