2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(5-oxo-1-propylpyrrolidin-3-yl)acetamide

• ChemBase编号: 777665
• 分子式: C12H18N4O2S2
• 平均质量: 314.42692
• 单一同位素质量: 314.08711784
• SMILES: s1c(nnc1C)SCC(=O)NC1CC(=O)N(C1)CCC
• Canonical SMILES: CCCN1CC(CC1=O)NC(=O)CSc1nnc(s1)C
• InChI: InChI=1S/C12H18N4O2S2/c1-3-4-16-6-9(5-11(16)18)13-10(17)7-19-12-15-14-8(2)20-12/h9H,3-7H2,1-2H3,(H,13,17)
• InChIKey: IPMMUZZIYVTXSH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(5-oxo-1-propylpyrrolidin-3-yl)acetamide
• IUPAC传统名: 2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(5-oxo-1-propylpyrrolidin-3-yl)acetamide
• 别名: 2-[(5-methyl-1,3,4-thiadiazol-2-yl)thio]-N-(5-oxo-1-propyl-3-pyrrolidinyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.511679
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.10981763
• LogD (pH = 7.4): -0.10981538
• Log P: -0.10981532
• 摩尔折射率: 80.3866 cm^3
• 极化性: 30.456612 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: 1.04
• LOG S: -2.48
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 4