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

• ChemBase ID: 281261
• Molecular Formular: C10H17NO
• Molecular Mass: 167.24808
• Monoisotopic Mass: 167.13101417
• SMILES: C1(=O)C2CN(CC1CC2)CCC
• Canonical SMILES: CCCN1CC2CCC(C1)C2=O
• InChI: InChI=1S/C10H17NO/c1-2-5-11-6-8-3-4-9(7-11)10(8)12/h8-9H,2-7H2,1H3
• InChIKey: OWVPKAYXJLCICH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD13806427
• PubChem SID: 180666792
• PubChem CID: 43810972

CALCULATED PROPERTIES

• Acid pKa: 18.451403
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -1.5703638
• LogD (pH = 7.4): -0.022917015
• Log P: 1.6747098
• Molar Refractivity: 49.0829 cm^3
• Polarizability: 19.28913 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.476

Product Information

• Purity: 95%