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

• ChemBase编号: 732827
• 分子式: C13H18N4O2S
• 平均质量: 294.37262
• 单一同位素质量: 294.11504684
• SMILES: N1(C(=O)CC(C1)C(=O)NCCc1nnc(s1)C)C1CC1
• Canonical SMILES: O=C(C1CC(=O)N(C1)C1CC1)NCCc1nnc(s1)C
• InChI: InChI=1S/C13H18N4O2S/c1-8-15-16-11(20-8)4-5-14-13(19)9-6-12(18)17(7-9)10-2-3-10/h9-10H,2-7H2,1H3,(H,14,19)
• InChIKey: WJJWORMYXRIILT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.868969
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.1622232
• LogD (pH = 7.4): -1.1622202
• Log P: -1.1622201
• 摩尔折射率: 75.5815 cm^3
• 极化性: 28.489136 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: -1.34
• LOG S: -1.51
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 5