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

• ChemBase编号: 481747
• 分子式: C16H19N5O2S
• 平均质量: 345.41936
• 单一同位素质量: 345.12594587
• SMILES: C1(C(=O)N(Cc2c(nns2)C)C)CN(C(=O)C1)Cc1cnccc1
• Canonical SMILES: O=C(N(Cc1snnc1C)C)C1CC(=O)N(C1)Cc1cccnc1
• InChI: InChI=1S/C16H19N5O2S/c1-11-14(24-19-18-11)10-20(2)16(23)13-6-15(22)21(9-13)8-12-4-3-5-17-7-12/h3-5,7,13H,6,8-10H2,1-2H3
• InChIKey: FWBAITLKSBPVGL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.32532594
• LogD (pH = 7.4): -0.2540604
• Log P: -0.2530507
• 摩尔折射率: 90.598 cm^3
• 极化性: 34.2041 Å^3
• 极化表面积: 79.29 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: 5
• 质子供体: 0
• Log P: -0.5
• LOG S: -1.3
• 极化表面积: 79.29 Å^2
• 可自由旋转的化学键: 5