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

• ChemBase编号: 754014
• 分子式: C14H22N4O2S
• 平均质量: 310.41508
• 单一同位素质量: 310.14634696
• SMILES: N1(C(=O)CC(C1)C(=O)NCCc1nnc(s1)C)C(C)(C)C
• Canonical SMILES: O=C(C1CC(=O)N(C1)C(C)(C)C)NCCc1nnc(s1)C
• InChI: InChI=1S/C14H22N4O2S/c1-9-16-17-11(21-9)5-6-15-13(20)10-7-12(19)18(8-10)14(2,3)4/h10H,5-8H2,1-4H3,(H,15,20)
• InChIKey: ZMSABCUYMZCMDM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.058946
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.5738281
• LogD (pH = 7.4): -0.57382506
• Log P: -0.57382506
• 摩尔折射率: 82.1759 cm^3
• 极化性: 31.025932 Å^3
• 极化表面积: 75.19 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: 1
• Log P: -0.48
• LOG S: -2.36
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 5