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

• ChemBase编号: 845096
• 分子式: C16H19N5O2S
• 平均质量: 345.41936
• 单一同位素质量: 345.12594587
• SMILES: N1(C(=O)CC(C(=O)NCc2nnc(s2)CC)C1)Cc1ncccc1
• Canonical SMILES: CCc1nnc(s1)CNC(=O)C1CC(=O)N(C1)Cc1ccccn1
• InChI: InChI=1S/C16H19N5O2S/c1-2-13-19-20-14(24-13)8-18-16(23)11-7-15(22)21(9-11)10-12-5-3-4-6-17-12/h3-6,11H,2,7-10H2,1H3,(H,18,23)
• InChIKey: ZVZOYCNBDLZROS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.774233
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.5936771
• LogD (pH = 7.4): -0.5762182
• Log P: -0.575989
• 摩尔折射率: 90.2313 cm^3
• 极化性: 34.194355 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: -1.13
• LOG S: -0.76
• 极化表面积: 88.08 Å^2
• 可自由旋转的化学键: 6