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

• ChemBase编号: 575612
• 分子式: C14H22N4O2S
• 平均质量: 310.41508
• 单一同位素质量: 310.14634696
• SMILES: N1(C(=O)CC(C(=O)NCc2nnc(s2)CC)C1)CC(C)C
• Canonical SMILES: CCc1nnc(s1)CNC(=O)C1CC(=O)N(C1)CC(C)C
• InChI: InChI=1S/C14H22N4O2S/c1-4-11-16-17-12(21-11)6-15-14(20)10-5-13(19)18(8-10)7-9(2)3/h9-10H,4-8H2,1-3H3,(H,15,20)
• InChIKey: TXEQTAAWOYMSOU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.085251
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.08003968
• LogD (pH = 7.4): 0.08004078
• Log P: 0.0800416
• 摩尔折射率: 82.042 cm^3
• 极化性: 31.026434 Å^3
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.99
• LOG S: -2.31
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 6