9-(cyclopropylmethyl)-9-azabicyclo[3.3.1]nonan-3-one

• ChemBase ID: 281546
• Molecular Formular: C12H19NO
• Molecular Mass: 193.28536
• Monoisotopic Mass: 193.14666423
• SMILES: N1(C2CC(=O)CC1CCC2)CC1CC1
• Canonical SMILES: O=C1CC2CCCC(C1)N2CC1CC1
• InChI: InChI=1S/C12H19NO/c14-12-6-10-2-1-3-11(7-12)13(10)8-9-4-5-9/h9-11H,1-8H2
• InChIKey: HKMOULULJSIZFS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-(cyclopropylmethyl)-9-azabicyclo[3.3.1]nonan-3-one
• IUPAC Traditional name: 9-(cyclopropylmethyl)-9-azabicyclo[3.3.1]nonan-3-one
• Synonyms: 9-(cyclopropylmethyl)-9-azabicyclo[3.3.1]nonan-3-one

Database IDs

• MDL Number: MFCD13196354
• PubChem SID: 180667077
• PubChem CID: 45792671

CALCULATED PROPERTIES

• Acid pKa: 18.109858
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -1.4180077
• LogD (pH = 7.4): -0.022218285
• Log P: 1.9236103
• Molar Refractivity: 55.8879 cm^3
• Polarizability: 22.244144 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.831

Product Information

• Purity: 95%