3-ethyl-3-azabicyclo[3.3.1]nonan-9-one

• ChemBase ID: 281266
• Molecular Formular: C10H17NO
• Molecular Mass: 167.24808
• Monoisotopic Mass: 167.13101417
• SMILES: C1(=O)C2CN(CC1CCC2)CC
• Canonical SMILES: CCN1CC2CCCC(C1)C2=O
• InChI: InChI=1S/C10H17NO/c1-2-11-6-8-4-3-5-9(7-11)10(8)12/h8-9H,2-7H2,1H3
• InChIKey: JNTWFKOWJGYVBW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-ethyl-3-azabicyclo[3.3.1]nonan-9-one
• IUPAC Traditional name: 3-ethyl-3-azabicyclo[3.3.1]nonan-9-one
• Synonyms: 3-ethyl-3-azabicyclo[3.3.1]nonan-9-one

Database IDs

• MDL Number: MFCD13806435
• PubChem SID: 180666797
• PubChem CID: 21855736

CALCULATED PROPERTIES

• Acid pKa: 18.585491
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -1.5869201
• LogD (pH = 7.4): 0.021863723
• Log P: 1.5967561
• Molar Refractivity: 49.1599 cm^3
• Polarizability: 19.28913 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.506

Product Information

• Purity: 95%