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

• ChemBase ID: 281976
• Molecular Formular: C9H15NO
• Molecular Mass: 153.2215
• Monoisotopic Mass: 153.11536411
• SMILES: C1(=O)C2CN(CC1CCC2)C
• Canonical SMILES: CN1CC2CCCC(C1)C2=O
• InChI: InChI=1S/C9H15NO/c1-10-5-7-3-2-4-8(6-10)9(7)11/h7-8H,2-6H2,1H3
• InChIKey: PTVMGIXBAOSAGF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03177179
• PubChem SID: 180667507
• PubChem CID: 541498

CALCULATED PROPERTIES

• Acid pKa: 18.561522
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -1.777597
• LogD (pH = 7.4): -0.06901177
• Log P: 1.2399482
• Molar Refractivity: 44.4113 cm^3
• Polarizability: 17.446566 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.977

Product Information

• Purity: 95%