2-methyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one

• ChemBase ID: 309196
• Molecular Formular: C8H13N3O
• Molecular Mass: 167.20832
• Monoisotopic Mass: 167.10586205
• SMILES: N1C(=O)C2(N=C1C)CCNCC2
• Canonical SMILES: O=C1NC(=NC21CCNCC2)C
• InChI: InChI=1S/C8H13N3O/c1-6-10-7(12)8(11-6)2-4-9-5-3-8/h9H,2-5H2,1H3,(H,10,11,12)
• InChIKey: LIHYKPPYVODWRY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one
• IUPAC Traditional name: 2-methyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one
• Synonyms: 2-methyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one

Database IDs

• CAS Number: 1227465-73-7
• MDL Number: MFCD14702883

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -4.4568257
• LogD (pH = 7.4): -3.6667588
• Log P: -1.2321081
• Molar Refractivity: 44.6227 cm^3
• Polarizability: 17.485655 Å^3
• Polar Surface Area: 53.49 Å^2