9-benzyl-3,9-diazabicyclo[4.2.1]nonan-4-one

• ChemBase ID: 281642
• Molecular Formular: C14H18N2O
• Molecular Mass: 230.30552
• Monoisotopic Mass: 230.14191321
• SMILES: N1(C2CC(=O)NCC1CC2)Cc1ccccc1
• Canonical SMILES: O=C1NCC2N(C(C1)CC2)Cc1ccccc1
• InChI: InChI=1S/C14H18N2O/c17-14-8-12-6-7-13(9-15-14)16(12)10-11-4-2-1-3-5-11/h1-5,12-13H,6-10H2,(H,15,17)
• InChIKey: IZTSYUBBKNSBJC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-benzyl-3,9-diazabicyclo[4.2.1]nonan-4-one
• IUPAC Traditional name: 9-benzyl-3,9-diazabicyclo[4.2.1]nonan-4-one
• Synonyms: 9-benzyl-3,9-diazabicyclo[4.2.1]nonan-4-one

Database IDs

• CAS Number: 897396-10-0
• MDL Number: MFCD13196453
• PubChem SID: 180667173
• PubChem CID: 45792750

CALCULATED PROPERTIES

• Acid pKa: 14.720244
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.6678618
• LogD (pH = 7.4): 0.01768745
• Log P: 1.4001788
• Molar Refractivity: 67.016 cm^3
• Polarizability: 26.338385 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.636

Product Information

• Purity: 95%; 98%