3-methyl-3-azaspiro[5.5]undec-7-en-9-one

• ChemBase ID: 795816
• Molecular Formular: C11H17NO
• Molecular Mass: 179.25878
• Monoisotopic Mass: 179.13101417
• SMILES: C1CN(CCC21C=CC(=O)CC2)C
• Canonical SMILES: CN1CCC2(CC1)CCC(=O)C=C2
• InChI: InChI=1S/C11H17NO/c1-12-8-6-11(7-9-12)4-2-10(13)3-5-11/h2,4H,3,5-9H2,1H3
• InChIKey: DOIYXJBXKCODGG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-3-azaspiro[5.5]undec-7-en-9-one
• IUPAC Traditional name: 3-methyl-3-azaspiro[5.5]undec-7-en-9-one
• Synonyms: 3-Methyl-3-azaspiro[5.5]undec-7-en-9-one

Database IDs

• CAS Number: 189176-32-7

CALCULATED PROPERTIES

• Molar Refractivity: 54.8893 cm^3
• Polarizability: 20.893496 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true
• Acid pKa: 19.800774
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -1.809875
• LogD (pH = 7.4): -0.15788463
• Log P: 1.3161876

PROPERTIES

Product Information

• Purity: 98%