3-(propan-2-yl)-3-azabicyclo[3.1.1]heptan-6-one

• ChemBase ID: 281965
• Molecular Formular: C9H15NO
• Molecular Mass: 153.2215
• Monoisotopic Mass: 153.11536411
• SMILES: N1(CC2C(=O)C(C1)C2)C(C)C
• Canonical SMILES: CC(N1CC2CC(C1)C2=O)C
• InChI: InChI=1S/C9H15NO/c1-6(2)10-4-7-3-8(5-10)9(7)11/h6-8H,3-5H2,1-2H3
• InChIKey: MGVNVHMJKVNNPF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(propan-2-yl)-3-azabicyclo[3.1.1]heptan-6-one
• IUPAC Traditional name: 3-isopropyl-3-azabicyclo[3.1.1]heptan-6-one
• Synonyms: 3-(propan-2-yl)-3-azabicyclo[3.1.1]heptan-6-one

Database IDs

• MDL Number: MFCD19442713
• PubChem SID: 180667496
• PubChem CID: 47003627

CALCULATED PROPERTIES

• Acid pKa: 17.414284
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -1.8916785
• LogD (pH = 7.4): -0.18241365
• Log P: 1.1241938
• Molar Refractivity: 44.3767 cm^3
• Polarizability: 17.446566 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.697

Product Information

• Purity: 95%