8-methyl-7,9-diazaspiro[4.5]dec-8-en-6-one

• ChemBase ID: 798794
• Molecular Formular: C9H14N2O
• Molecular Mass: 166.22026
• Monoisotopic Mass: 166.11061308
• SMILES: C1CCCC21C(=O)NC(=NC2)C
• Canonical SMILES: O=C1NC(=NCC21CCCC2)C
• InChI: InChI=1S/C9H14N2O/c1-7-10-6-9(8(12)11-7)4-2-3-5-9/h2-6H2,1H3,(H,10,11,12)
• InChIKey: JCRNBTBPPGTQBC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-methyl-7,9-diazaspiro[4.5]dec-8-en-6-one
• IUPAC Traditional name: 8-methyl-7,9-diazaspiro[4.5]dec-8-en-6-one
• Synonyms: 8-methyl-7,9-diazaspiro[4.5]dec-8-en-6-one

Database IDs

• CAS Number: 1211596-79-0

CALCULATED PROPERTIES

• Acid pKa: 13.503651
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.1446636
• LogD (pH = 7.4): 0.34983248
• Log P: 0.65741134
• Molar Refractivity: 45.6012 cm^3
• Polarizability: 17.792004 Å^3
• Polar Surface Area: 41.46 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%