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

• ChemBase ID: 281545
• Molecular Formular: C11H17NO
• Molecular Mass: 179.25878
• Monoisotopic Mass: 179.13101417
• SMILES: N1(C2CC(=O)CC1CCC2)C1CC1
• Canonical SMILES: O=C1CC2CCCC(C1)N2C1CC1
• InChI: InChI=1S/C11H17NO/c13-11-6-9-2-1-3-10(7-11)12(9)8-4-5-8/h8-10H,1-7H2
• InChIKey: YBAFNVQVRAGMGF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD13196353
• PubChem SID: 180667076
• PubChem CID: 45792670

CALCULATED PROPERTIES

• Acid pKa: 18.122156
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -1.4607683
• LogD (pH = 7.4): 0.22410952
• Log P: 1.6085976
• Molar Refractivity: 51.1571 cm^3
• Polarizability: 20.401447 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.352

Product Information

• Purity: 95%