7-benzyl-2,7-diazaspiro[4.5]decan-1-one

• ChemBase ID: 287896
• Molecular Formular: C15H20N2O
• Molecular Mass: 244.3321
• Monoisotopic Mass: 244.15756327
• SMILES: O=C1NCCC21CN(Cc1ccccc1)CCC2
• Canonical SMILES: O=C1NCCC21CCCN(C2)Cc1ccccc1
• InChI: InChI=1S/C15H20N2O/c18-14-15(8-9-16-14)7-4-10-17(12-15)11-13-5-2-1-3-6-13/h1-3,5-6H,4,7-12H2,(H,16,18)
• InChIKey: RUXGTEQSWKODCG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-benzyl-2,7-diazaspiro[4.5]decan-1-one
• IUPAC Traditional name: 7-benzyl-2,7-diazaspiro[4.5]decan-1-one
• Synonyms: 7-Benzyl-2,7-diazaspiro[4.5]decan-1-one

Database IDs

• CAS Number: 1245643-65-5
• MDL Number: MFCD17011735
• PubChem SID: 180673427
• PubChem CID: 46835441

CALCULATED PROPERTIES

• Acid pKa: 14.719679
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.3094656
• LogD (pH = 7.4): 0.4222032
• Log P: 1.6428756
• Molar Refractivity: 72.3169 cm^3
• Polarizability: 28.182535 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%