N-(2,3-dimethylphenyl)-9-ethyl-1-methyl-10-oxo-1,4,9-triazaspiro[5.6]dodecane-4-carboxamide

• ChemBase编号: 582945
• 分子式: C21H32N4O2
• 平均质量: 372.50438
• 单一同位素质量: 372.25252628
• SMILES: C(=O)(N1CC2(N(CC1)C)CCN(C(=O)CC2)CC)Nc1c(c(ccc1)C)C
• Canonical SMILES: CCN1CCC2(CCC1=O)CN(CCN2C)C(=O)Nc1cccc(c1C)C
• InChI: InChI=1S/C21H32N4O2/c1-5-24-12-11-21(10-9-19(24)26)15-25(14-13-23(21)4)20(27)22-18-8-6-7-16(2)17(18)3/h6-8H,5,9-15H2,1-4H3,(H,22,27)
• InChIKey: VHKJENPFGSAHCZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,3-dimethylphenyl)-9-ethyl-1-methyl-10-oxo-1,4,9-triazaspiro[5.6]dodecane-4-carboxamide
• IUPAC传统名: N-(2,3-dimethylphenyl)-9-ethyl-1-methyl-10-oxo-1,4,9-triazaspiro[5.6]dodecane-4-carboxamide
• 别名: N-(2,3-dimethylphenyl)-9-ethyl-1-methyl-10-oxo-1,4,9-triazaspiro[5.6]dodecane-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.595302
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.12961319
• LogD (pH = 7.4): 1.5814818
• Log P: 2.0715704
• 摩尔折射率: 109.883 cm^3
• 极化性: 41.407257 Å^3
• 极化表面积: 55.89 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.61
• LOG S: -4.14
• 极化表面积: 55.89 Å^2
• 可自由旋转的化学键: 2