1-azabicyclo[3.3.1]nonan-3-one

• ChemBase ID: 243533
• Molecular Formular: C8H13NO
• Molecular Mass: 139.19492
• Monoisotopic Mass: 139.09971404
• SMILES: N12CC(=O)CC(C1)CCC2
• Canonical SMILES: O=C1CC2CCCN(C1)C2
• InChI: InChI=1S/C8H13NO/c10-8-4-7-2-1-3-9(5-7)6-8/h7H,1-6H2
• InChIKey: LCZITSRPFSQODU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-azabicyclo[3.3.1]nonan-3-one
• IUPAC Traditional name: 1-azabicyclo[3.3.1]nonan-3-one
• Synonyms: 1-azabicyclo[3.3.1]nonan-3-one

Database IDs

• MDL Number: MFCD22578690
• PubChem SID: 164299443
• PubChem CID: 10374530

CALCULATED PROPERTIES

• Acid pKa: 18.91299
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -1.5217367
• LogD (pH = 7.4): 0.15113327
• Log P: 0.5607899
• Molar Refractivity: 39.8601 cm^3
• Polarizability: 15.604945 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.844

Product Information

• Purity: 95%