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

• ChemBase ID: 262964
• Molecular Formular: C11H17NO
• Molecular Mass: 179.25878
• Monoisotopic Mass: 179.13101417
• SMILES: N1(C2CC2)CC2C(=O)C(C1)CCC2
• Canonical SMILES: O=C1C2CCCC1CN(C2)C1CC1
• InChI: InChI=1S/C11H17NO/c13-11-8-2-1-3-9(11)7-12(6-8)10-4-5-10/h8-10H,1-7H2
• InChIKey: RJBDOXZFASAJEV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD13806402
• PubChem SID: 164318874
• PubChem CID: 43810850

CALCULATED PROPERTIES

• Acid pKa: 18.629463
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -1.3578665
• LogD (pH = 7.4): 0.33003107
• Log P: 1.7055126
• Molar Refractivity: 51.6225 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%