3,7-dibenzoyl-1-butyl-5-methyl-3,7-diazabicyclo[3.3.1]nonan-9-one

• ChemBase ID: 199735
• Molecular Formular: C26H30N2O3
• Molecular Mass: 418.528
• Monoisotopic Mass: 418.22564283
• SMILES: C12(C(=O)C(CN(C(=O)c3ccccc3)C2)(CN(C(=O)c2ccccc2)C1)CCCC)C
• Canonical SMILES: CCCCC12CN(CC(C2=O)(CN(C1)C(=O)c1ccccc1)C)C(=O)c1ccccc1
• InChI: InChI=1S/C26H30N2O3/c1-3-4-15-26-18-27(22(29)20-11-7-5-8-12-20)16-25(2,24(26)31)17-28(19-26)23(30)21-13-9-6-10-14-21/h5-14H,3-4,15-19H2,1-2H3
• InChIKey: BTDZJDJYISKDDE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,7-dibenzoyl-1-butyl-5-methyl-3,7-diazabicyclo[3.3.1]nonan-9-one
• IUPAC Traditional name: 3,7-dibenzoyl-1-butyl-5-methyl-3,7-diazabicyclo[3.3.1]nonan-9-one

Database IDs

• PubChem SID: 164255645
• PubChem CID: 1756043

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.5327444
• LogD (pH = 7.4): 4.5327587
• Log P: 4.5327587
• Molar Refractivity: 121.3158 cm^3
• Polarizability: 46.299274 Å^3
• Polar Surface Area: 57.69 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds