3-propyl-3-azabicyclo[3.1.1]heptan-6-one

• ChemBase ID: 281963
• Molecular Formular: C9H15NO
• Molecular Mass: 153.2215
• Monoisotopic Mass: 153.11536411
• SMILES: C12C(=O)C(C1)CN(C2)CCC
• Canonical SMILES: CCCN1CC2CC(C1)C2=O
• InChI: InChI=1S/C9H15NO/c1-2-3-10-5-7-4-8(6-10)9(7)11/h7-8H,2-6H2,1H3
• InChIKey: JATKVVIVPZRGPH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-propyl-3-azabicyclo[3.1.1]heptan-6-one
• IUPAC Traditional name: 3-propyl-3-azabicyclo[3.1.1]heptan-6-one
• Synonyms: 3-propyl-3-azabicyclo[3.1.1]heptan-6-one

Database IDs

• MDL Number: MFCD19442711
• PubChem SID: 180667494
• PubChem CID: 47003625

CALCULATED PROPERTIES

• Acid pKa: 17.405962
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -1.7651644
• LogD (pH = 7.4): -0.0479404
• Log P: 1.2301412
• Molar Refractivity: 44.4819 cm^3
• Polarizability: 17.446566 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.917

Product Information

• Purity: 95%