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

• ChemBase ID: 192298
• Molecular Formular: C23H34N2O
• Molecular Mass: 354.52886
• Monoisotopic Mass: 354.26711372
• SMILES: [C@]12(C(=O)C3(CN(C1)C(N(C3)C2)c1ccc(cc1)C(C)C)C(C)C)C(C)C
• Canonical SMILES: CC(c1ccc(cc1)C1N2C[C@@]3(CN1CC(C2)(C3=O)C(C)C)C(C)C)C
• InChI: InChI=1S/C23H34N2O/c1-15(2)18-7-9-19(10-8-18)20-24-11-22(16(3)4)12-25(20)14-23(13-24,17(5)6)21(22)26/h7-10,15-17,20H,11-14H2,1-6H3/t20?,22-,23?
• InChIKey: RIFWLTHJDXCWMC-HFLHWHIHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,7-bis(propan-2-yl)-2-[4-(propan-2-yl)phenyl]-1,3-diazatricyclo[3.3.1.1^3,^7]decan-6-one
• IUPAC Traditional name: (1r,5r)-5,7-diisopropyl-2-(4-isopropylphenyl)-1,3-diazatricyclo[3.3.1.1^3,^7]decan-6-one

Database IDs

• PubChem SID: 164248208
• PubChem CID: 1426778

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.2348285
• LogD (pH = 7.4): 5.5114045
• Log P: 5.623926
• Molar Refractivity: 107.5006 cm^3
• Polarizability: 42.52489 Å^3
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds