8-benzyl-3-oxa-1,8-diazaspiro[4.5]decan-2-one

• ChemBase ID: 248805
• Molecular Formular: C14H18N2O2
• Molecular Mass: 246.30492
• Monoisotopic Mass: 246.13682783
• SMILES: C1(=O)NC2(CCN(Cc3ccccc3)CC2)CO1
• Canonical SMILES: O=C1OCC2(N1)CCN(CC2)Cc1ccccc1
• InChI: InChI=1S/C14H18N2O2/c17-13-15-14(11-18-13)6-8-16(9-7-14)10-12-4-2-1-3-5-12/h1-5H,6-11H2,(H,15,17)
• InChIKey: BCDVRULCHQWISY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-benzyl-3-oxa-1,8-diazaspiro[4.5]decan-2-one
• IUPAC Traditional name: 8-benzyl-3-oxa-1,8-diazaspiro[4.5]decan-2-one
• Synonyms: 8-benzyl-3-oxa-1,8-diazaspiro[4.5]decan-2-one

Database IDs

• MDL Number: MFCD18074228
• PubChem SID: 164304715
• PubChem CID: 57780943

CALCULATED PROPERTIES

• Acid pKa: 12.933209
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.724313
• LogD (pH = 7.4): -0.02558349
• Log P: 1.3162019
• Molar Refractivity: 68.9705 cm^3
• Polarizability: 27.026539 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 164 - 166°C
• Hydrophobicity(logP): 1.044

Product Information

• Purity: 95%