3-benzyl-3-azabicyclo[3.2.1]octan-8-one

• ChemBase ID: 259613
• Molecular Formular: C14H17NO
• Molecular Mass: 215.29088
• Monoisotopic Mass: 215.13101417
• SMILES: N1(CC2C(=O)C(C1)CC2)Cc1ccccc1
• Canonical SMILES: O=C1C2CCC1CN(C2)Cc1ccccc1
• InChI: InChI=1S/C14H17NO/c16-14-12-6-7-13(14)10-15(9-12)8-11-4-2-1-3-5-11/h1-5,12-13H,6-10H2
• InChIKey: DCDAOVIVXGHHHU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-benzyl-3-azabicyclo[3.2.1]octan-8-one
• IUPAC Traditional name: 3-benzyl-3-azabicyclo[3.2.1]octan-8-one
• Synonyms: 3-benzyl-3-azabicyclo[3.2.1]octan-8-one

Database IDs

• CAS Number: 83507-33-9
• MDL Number: MFCD08275096
• PubChem SID: 164315523
• PubChem CID: 15639134

CALCULATED PROPERTIES

• Acid pKa: 18.559153
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.334555
• LogD (pH = 7.4): 1.4208086
• Log P: 2.5198526
• Molar Refractivity: 64.4229 cm^3
• Polarizability: 25.213009 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.14

Product Information

• Purity: 95%; 98%