(1s,5s)-3,7-dibenzoyl-1,5-diethyl-3,7-diazabicyclo[3.3.1]nonan-9-one

• ChemBase ID: 189285
• Molecular Formular: C25H28N2O3
• Molecular Mass: 404.50142
• Monoisotopic Mass: 404.20999277
• SMILES: [C@]12(C(=O)[C@](CN(C(=O)c3ccccc3)C2)(CN(C(=O)c2ccccc2)C1)CC)CC
• Canonical SMILES: CC[C@]12CN(C[C@@](C2=O)(CN(C1)C(=O)c1ccccc1)CC)C(=O)c1ccccc1
• InChI: InChI=1S/C25H28N2O3/c1-3-24-15-26(21(28)19-11-7-5-8-12-19)17-25(4-2,23(24)30)18-27(16-24)22(29)20-13-9-6-10-14-20/h5-14H,3-4,15-18H2,1-2H3/t24-,25+
• InChIKey: MCWLSXKMNKSQTK-PLQXJYEYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1s,5s)-3,7-dibenzoyl-1,5-diethyl-3,7-diazabicyclo[3.3.1]nonan-9-one
• IUPAC Traditional name: (1s,5s)-3,7-dibenzoyl-1,5-diethyl-3,7-diazabicyclo[3.3.1]nonan-9-one

Database IDs

• PubChem SID: 164245195
• PubChem CID: 1212750

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.088176
• LogD (pH = 7.4): 4.08819
• Log P: 4.08819
• Molar Refractivity: 116.7148 cm^3
• Polarizability: 44.457783 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