(5s,7s)-5-methyl-7-phenyl-2-[4-(propan-2-yl)phenyl]-1,3-diazatricyclo[3.3.1.13,7]decan-6-one

• ChemBase ID: 213005
• Molecular Formular: C24H28N2O
• Molecular Mass: 360.49192
• Monoisotopic Mass: 360.22016353
• SMILES: [C@]12(C(=O)[C@@]3(CN(C2)C(N(C1)C3)c1ccc(cc1)C(C)C)C)c1ccccc1
• Canonical SMILES: CC(c1ccc(cc1)C1N2C[C@@]3(CN1C[C@](C2)(C3=O)c1ccccc1)C)C
• InChI: InChI=1S/C24H28N2O/c1-17(2)18-9-11-19(12-10-18)21-25-13-23(3)14-26(21)16-24(15-25,22(23)27)20-7-5-4-6-8-20/h4-12,17,21H,13-16H2,1-3H3/t21?,23-,24+
• InChIKey: OOLVXQMTYHVBJY-DIMPSALBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5s,7s)-5-methyl-7-phenyl-2-[4-(propan-2-yl)phenyl]-1,3-diazatricyclo[3.3.1.1^3,^7]decan-6-one
• IUPAC Traditional name: (1S,5R,7S)-2-(4-isopropylphenyl)-5-methyl-7-phenyl-1,3-diazatricyclo[3.3.1.1^3,^7]decan-6-one

Database IDs

• PubChem SID: 164268915
• PubChem CID: 4966378

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.3923154
• LogD (pH = 7.4): 5.257957
• Log P: 5.2945547
• Molar Refractivity: 109.2964 cm^3
• Polarizability: 42.921284 Å^3
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Description: Isomers (10:1)
• Classification: Derivatives & analogs of Natural Compounds