8-(1-methyl-1H-imidazole-5-carbonyl)-2-(pyridin-2-yl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one

• ChemBase ID: 710746
• Molecular Formular: C17H18N6O2
• Molecular Mass: 338.36382
• Monoisotopic Mass: 338.14912385
• SMILES: c1(C(=O)N2CCC3(N=C(NC3=O)c3ncccc3)CC2)n(cnc1)C
• Canonical SMILES: O=C1NC(=NC21CCN(CC2)C(=O)c1cncn1C)c1ccccn1
• InChI: InChI=1S/C17H18N6O2/c1-22-11-18-10-13(22)15(24)23-8-5-17(6-9-23)16(25)20-14(21-17)12-4-2-3-7-19-12/h2-4,7,10-11H,5-6,8-9H2,1H3,(H,20,21,25)
• InChIKey: BSXKDDJBJLKZPM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-(1-methyl-1H-imidazole-5-carbonyl)-2-(pyridin-2-yl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one
• IUPAC Traditional name: 8-(3-methylimidazole-4-carbonyl)-2-(pyridin-2-yl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one
• Synonyms: 8-[(1-methyl-1H-imidazol-5-yl)carbonyl]-2-pyridin-2-yl-1,3,8-triazaspiro[4.5]dec-1-en-4-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.704081
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.83214474
• LogD (pH = 7.4): -0.7222061
• Log P: -0.72043186
• Molar Refractivity: 90.7297 cm^3
• Polarizability: 33.858746 Å^3
• Polar Surface Area: 92.48 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -3.2
• LOG S: -0.24
• Polar Surface Area: 92.48 Å^2
• Rotatable Bonds: 2