7-benzyl-2-oxa-7-azaspiro[4.4]nonan-1-one

• ChemBase ID: 799757
• Molecular Formular: C14H17NO2
• Molecular Mass: 231.29028
• Monoisotopic Mass: 231.12592879
• SMILES: C1(=O)OCCC21CN(CC2)Cc1ccccc1
• Canonical SMILES: O=C1OCCC21CCN(C2)Cc1ccccc1
• InChI: InChI=1S/C14H17NO2/c16-13-14(7-9-17-13)6-8-15(11-14)10-12-4-2-1-3-5-12/h1-5H,6-11H2
• InChIKey: QPZOFKOCEPRLRF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-benzyl-2-oxa-7-azaspiro[4.4]nonan-1-one
• IUPAC Traditional name: 7-benzyl-2-oxa-7-azaspiro[4.4]nonan-1-one
• Synonyms: 7-benzyl-2-oxa-7-azaspiro[4.4]nonan-1-one

Database IDs

• CAS Number: 119102-90-8

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -1.4055065
• LogD (pH = 7.4): 0.008073168
• Log P: 1.9274675
• Molar Refractivity: 65.7661 cm^3
• Polarizability: 25.890493 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%