9-benzyl-6-oxa-9-azaspiro[3.6]decan-8-one

• ChemBase ID: 38169
• Molecular Formular: C15H19NO2
• Molecular Mass: 245.31686
• Monoisotopic Mass: 245.14157885
• SMILES: C1OCC2(CN(C1=O)Cc1ccccc1)CCC2
• Canonical SMILES: O=C1COCC2(CN1Cc1ccccc1)CCC2
• InChI: InChI=1S/C15H19NO2/c17-14-10-18-12-15(7-4-8-15)11-16(14)9-13-5-2-1-3-6-13/h1-3,5-6H,4,7-12H2
• InChIKey: FABJPZMJWOYBRW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-benzyl-6-oxa-9-azaspiro[3.6]decan-8-one
• IUPAC Traditional name: 9-benzyl-6-oxa-9-azaspiro[3.6]decan-8-one
• Synonyms: 9-Benzyl-6-oxa-9-azaspiro[3.6]decan-8-one

Database IDs

• MDL Number: MFCD12028465
• PubChem SID: 161001476
• PubChem CID: 25220858

CALCULATED PROPERTIES

• Acid pKa: 19.773033
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.8083681
• LogD (pH = 7.4): 1.8083681
• Log P: 1.8083681
• Molar Refractivity: 69.7798 cm^3
• Polarizability: 27.3405 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false