1-azaspiro[3.3]heptan-2-one

• ChemBase ID: 284262
• Molecular Formular: C6H9NO
• Molecular Mass: 111.14176
• Monoisotopic Mass: 111.06841391
• SMILES: C1(=O)NC2(C1)CCC2
• Canonical SMILES: O=C1CC2(N1)CCC2
• InChI: InChI=1S/C6H9NO/c8-5-4-6(7-5)2-1-3-6/h1-4H2,(H,7,8)
• InChIKey: CTMVADOISWHDEP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-azaspiro[3.3]heptan-2-one
• IUPAC Traditional name: 1-azaspiro[3.3]heptan-2-one
• Synonyms: 1-azaspiro[3.3]heptan-2-one

Database IDs

• MDL Number: MFCD20481993
• PubChem SID: 180669793
• PubChem CID: 10820489

CALCULATED PROPERTIES

• Acid pKa: 14.393018
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.0343686
• LogD (pH = 7.4): -0.034368627
• Log P: -0.03436859
• Molar Refractivity: 29.2047 cm^3
• Polarizability: 11.545707 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.659

Product Information

• Purity: 95%