1-methyl-8-[(1-methyl-1H-pyrazol-4-yl)methyl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

• ChemBase编号: 712529
• 分子式: C15H22N4O3
• 平均质量: 306.36018
• 单一同位素质量: 306.16919058
• SMILES: C12(C(CC(=O)N1C)C(=O)O)CCN(Cc1cn(nc1)C)CC2
• Canonical SMILES: OC(=O)C1CC(=O)N(C21CCN(CC2)Cc1cnn(c1)C)C
• InChI: InChI=1S/C15H22N4O3/c1-17-9-11(8-16-17)10-19-5-3-15(4-6-19)12(14(21)22)7-13(20)18(15)2/h8-9,12H,3-7,10H2,1-2H3,(H,21,22)
• InChIKey: FCYFGTYIVOMOFZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-8-[(1-methyl-1H-pyrazol-4-yl)methyl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• IUPAC传统名: 1-methyl-8-[(1-methylpyrazol-4-yl)methyl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• 别名: 1-methyl-8-[(1-methyl-1H-pyrazol-4-yl)methyl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.6590066
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.598524
• LogD (pH = 7.4): -3.6717236
• Log P: -3.5974274
• 摩尔折射率: 92.0972 cm^3
• 极化性: 31.002054 Å^3
• 极化表面积: 78.67 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.73
• LOG S: -2.12
• 极化表面积: 78.67 Å^2
• 可自由旋转的化学键: 3