8-benzyl-2,8-diazaspiro[4.5]decan-1-one

• ChemBase ID: 61458
• Molecular Formular: C15H20N2O
• Molecular Mass: 244.3321
• Monoisotopic Mass: 244.15756327
• SMILES: C1N(CCC2(C1)C(=O)NCC2)Cc1ccccc1
• Canonical SMILES: O=C1NCCC21CCN(CC2)Cc1ccccc1
• InChI: InChI=1S/C15H20N2O/c18-14-15(6-9-16-14)7-10-17(11-8-15)12-13-4-2-1-3-5-13/h1-5H,6-12H2,(H,16,18)
• InChIKey: YDCQDXRNSYBVDA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-benzyl-2,8-diazaspiro[4.5]decan-1-one
• IUPAC Traditional name: 8-benzyl-2,8-diazaspiro[4.5]decan-1-one
• Synonyms: 8-Benzyl-2,8-diazaspiro[4.5]decan-1-one

Database IDs

• CAS Number: 1123242-53-4
• MDL Number: MFCD11109549
• PubChem SID: 162027199
• PubChem CID: 46835436

CALCULATED PROPERTIES

• Acid pKa: 14.672551
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.8075445
• LogD (pH = 7.4): -0.3264539
• Log P: 1.486968
• Molar Refractivity: 72.4709 cm^3
• Polarizability: 28.182535 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 97%