N-[1-(2,2-dimethylpropyl)-5-oxopyrrolidin-3-yl]-4-methyl-1,2,3-thiadiazole-5-carboxamide

• ChemBase编号: 705380
• 分子式: C13H20N4O2S
• 平均质量: 296.3885
• 单一同位素质量: 296.1306969
• SMILES: c1(C(=O)NC2CC(=O)N(C2)CC(C)(C)C)c(nns1)C
• Canonical SMILES: O=C1CC(CN1CC(C)(C)C)NC(=O)c1snnc1C
• InChI: InChI=1S/C13H20N4O2S/c1-8-11(20-16-15-8)12(19)14-9-5-10(18)17(6-9)7-13(2,3)4/h9H,5-7H2,1-4H3,(H,14,19)
• InChIKey: WJKXYWLXURGLRQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(2,2-dimethylpropyl)-5-oxopyrrolidin-3-yl]-4-methyl-1,2,3-thiadiazole-5-carboxamide
• IUPAC传统名: N-[1-(2,2-dimethylpropyl)-5-oxopyrrolidin-3-yl]-4-methyl-1,2,3-thiadiazole-5-carboxamide
• 别名: N-[1-(2,2-dimethylpropyl)-5-oxo-3-pyrrolidinyl]-4-methyl-1,2,3-thiadiazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.616486
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.76605785
• LogD (pH = 7.4): 0.7658274
• Log P: 0.7660611
• 摩尔折射率: 76.9498 cm^3
• 极化性: 29.023777 Å^3
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.53
• LOG S: -2.16
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 4