2,4-diphenyl-3-azabicyclo[3.3.1]nonan-9-one

• ChemBase ID: 231112
• Molecular Formular: C20H21NO
• Molecular Mass: 291.38684
• Monoisotopic Mass: 291.1623143
• SMILES: N1C(C2C(=O)C(C1c1ccccc1)CCC2)c1ccccc1
• Canonical SMILES: O=C1C2CCCC1C(NC2c1ccccc1)c1ccccc1
• InChI: InChI=1S/C20H21NO/c22-20-16-12-7-13-17(20)19(15-10-5-2-6-11-15)21-18(16)14-8-3-1-4-9-14/h1-6,8-11,16-19,21H,7,12-13H2
• InChIKey: KNKOJSYQFMMPDA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-diphenyl-3-azabicyclo[3.3.1]nonan-9-one
• IUPAC Traditional name: 2,4-diphenyl-3-azabicyclo[3.3.1]nonan-9-one
• Synonyms: 2,4-Diphenyl-3-aza-bicyclo[3.3.1]nonan-9-one

Database IDs

• MDL Number: MFCD00225330
• PubChem SID: 164287022
• PubChem CID: 339401

CALCULATED PROPERTIES

• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 18.644152
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.6032827
• LogD (pH = 7.4): 4.157076
• Log P: 4.4253807
• Molar Refractivity: 87.6822 cm^3
• Polarizability: 34.83926 Å^3
• Polar Surface Area: 29.1 Å^2

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.518

Product Information

• Purity: 95%