(1s,5s)-3,7-dibenzoyl-1,5-bis(propan-2-yl)-3,7-diazabicyclo[3.3.1]nonan-9-one

• ChemBase ID: 190506
• Molecular Formular: C27H32N2O3
• Molecular Mass: 432.55458
• Monoisotopic Mass: 432.24129289
• SMILES: [C@@]12(C(=O)[C@@](CN(C2)C(=O)c2ccccc2)(CN(C1)C(=O)c1ccccc1)C(C)C)C(C)C
• Canonical SMILES: CC([C@]12CN(C[C@@](C2=O)(CN(C1)C(=O)c1ccccc1)C(C)C)C(=O)c1ccccc1)C
• InChI: InChI=1S/C27H32N2O3/c1-19(2)26-15-28(23(30)21-11-7-5-8-12-21)17-27(20(3)4,25(26)32)18-29(16-26)24(31)22-13-9-6-10-14-22/h5-14,19-20H,15-18H2,1-4H3/t26-,27+
• InChIKey: LPKNMGHBKWUVGJ-MKPDMIMOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1s,5s)-3,7-dibenzoyl-1,5-bis(propan-2-yl)-3,7-diazabicyclo[3.3.1]nonan-9-one
• IUPAC Traditional name: (1R,5S)-3,7-dibenzoyl-1,5-diisopropyl-3,7-diazabicyclo[3.3.1]nonan-9-one

Database IDs

• PubChem SID: 164246416
• PubChem CID: 1162959

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.6622143
• LogD (pH = 7.4): 4.662228
• Log P: 4.662228
• Molar Refractivity: 125.812 cm^3
• Polarizability: 48.141148 Å^3
• Polar Surface Area: 57.69 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds