N-methyl-N-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]-1-(2-methylpropyl)-5-oxopyrrolidine-3-carboxamide

• ChemBase编号: 579048
• 分子式: C14H22N4O2S
• 平均质量: 310.41508
• 单一同位素质量: 310.14634696
• SMILES: C1(C(=O)N(Cc2c(nns2)C)C)CN(C(=O)C1)CC(C)C
• Canonical SMILES: CC(CN1CC(CC1=O)C(=O)N(Cc1snnc1C)C)C
• InChI: InChI=1S/C14H22N4O2S/c1-9(2)6-18-7-11(5-13(18)19)14(20)17(4)8-12-10(3)15-16-21-12/h9,11H,5-8H2,1-4H3
• InChIKey: ODKITNWXEZJAOH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]-1-(2-methylpropyl)-5-oxopyrrolidine-3-carboxamide
• IUPAC传统名: N-methyl-N-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]-1-(2-methylpropyl)-5-oxopyrrolidine-3-carboxamide
• 别名: 1-isobutyl-N-methyl-N-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]-5-oxopyrrolidine-3-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.48445076
• LogD (pH = 7.4): 0.48445174
• Log P: 0.48445177
• 摩尔折射率: 81.8865 cm^3
• 极化性: 31.036966 Å^3
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.52
• LOG S: -2.77
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 5