6-azaspiro[3.5]nonan-5-one

• ChemBase ID: 58117
• Molecular Formular: C8H13NO
• Molecular Mass: 139.19492
• Monoisotopic Mass: 139.09971404
• SMILES: C12(CCC1)C(=O)NCCC2
• Canonical SMILES: O=C1NCCCC21CCC2
• InChI: InChI=1S/C8H13NO/c10-7-8(3-1-4-8)5-2-6-9-7/h1-6H2,(H,9,10)
• InChIKey: DAQJFZXSHUKANE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-azaspiro[3.5]nonan-5-one
• IUPAC Traditional name: 6-azaspiro[3.5]nonan-5-one
• Synonyms: 6-Azaspiro[3.5]nonan-5-one

Database IDs

• MDL Number: MFCD15146412
• PubChem SID: 162062880
• PubChem CID: 46318285

CALCULATED PROPERTIES

• Acid pKa: 14.769669
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.94480205
• LogD (pH = 7.4): 0.9448027
• Log P: 0.9448027
• Molar Refractivity: 38.7332 cm^3
• Polarizability: 15.217685 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false