8-methyl-2,8-diazaspiro[4.5]decan-3-one

• ChemBase ID: 58139
• Molecular Formular: C9H16N2O
• Molecular Mass: 168.23614
• Monoisotopic Mass: 168.12626314
• SMILES: C12(CC(=O)NC1)CCN(CC2)C
• Canonical SMILES: CN1CCC2(CC1)CNC(=O)C2
• InChI: InChI=1S/C9H16N2O/c1-11-4-2-9(3-5-11)6-8(12)10-7-9/h2-7H2,1H3,(H,10,12)
• InChIKey: VPRICBVWISBIQT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-methyl-2,8-diazaspiro[4.5]decan-3-one
• IUPAC Traditional name: 8-methyl-2,8-diazaspiro[4.5]decan-3-one
• Synonyms: 8-Methyl-2,8-diazaspiro[4.5]decan-3-one

Database IDs

• CAS Number: 154495-67-7
• MDL Number: MFCD09971232
• PubChem SID: 162062902
• PubChem CID: 10012299

CALCULATED PROPERTIES

• Acid pKa: 14.893208
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -3.8002656
• LogD (pH = 7.4): -2.2123363
• Log P: -0.5935319
• Molar Refractivity: 47.6525 cm^3
• Polarizability: 18.585028 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false