N-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]-5-oxo-1-(pyridin-3-ylmethyl)pyrrolidine-3-carboxamide

• ChemBase编号: 583064
• 分子式: C16H19N5O2S
• 平均质量: 345.41936
• 单一同位素质量: 345.12594587
• SMILES: N1(C(=O)CC(C1)C(=O)NCCc1nnc(s1)C)Cc1cnccc1
• Canonical SMILES: O=C(C1CC(=O)N(C1)Cc1cccnc1)NCCc1nnc(s1)C
• InChI: InChI=1S/C16H19N5O2S/c1-11-19-20-14(24-11)4-6-18-16(23)13-7-15(22)21(10-13)9-12-3-2-5-17-8-12/h2-3,5,8,13H,4,6-7,9-10H2,1H3,(H,18,23)
• InChIKey: ZKQFCIBRQCQLPH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.737253
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.1932613
• LogD (pH = 7.4): -1.1219937
• Log P: -1.120984
• 摩尔折射率: 90.826 cm^3
• 极化性: 34.19304 Å^3
• 极化表面积: 88.08 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: 5
• 质子供体: 1
• Log P: -1.49
• LOG S: -0.46
• 极化表面积: 88.08 Å^2
• 可自由旋转的化学键: 6