4-methyl-N-[5-oxo-1-(2-phenylethyl)pyrrolidin-3-yl]-1,2,3-thiadiazole-5-carboxamide

• ChemBase编号: 586533
• 分子式: C16H18N4O2S
• 平均质量: 330.40472
• 单一同位素质量: 330.11504684
• SMILES: c1(C(=O)NC2CC(=O)N(C2)CCc2ccccc2)c(nns1)C
• Canonical SMILES: O=C1CC(CN1CCc1ccccc1)NC(=O)c1snnc1C
• InChI: InChI=1S/C16H18N4O2S/c1-11-15(23-19-18-11)16(22)17-13-9-14(21)20(10-13)8-7-12-5-3-2-4-6-12/h2-6,13H,7-10H2,1H3,(H,17,22)
• InChIKey: LPHGXENTKDDMBA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-N-[5-oxo-1-(2-phenylethyl)pyrrolidin-3-yl]-1,2,3-thiadiazole-5-carboxamide
• IUPAC传统名: 4-methyl-N-[5-oxo-1-(2-phenylethyl)pyrrolidin-3-yl]-1,2,3-thiadiazole-5-carboxamide
• 别名: 4-methyl-N-[5-oxo-1-(2-phenylethyl)-3-pyrrolidinyl]-1,2,3-thiadiazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.616486
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1568882
• LogD (pH = 7.4): 1.1566577
• Log P: 1.1568913
• 摩尔折射率: 88.1751 cm^3
• 极化性: 33.047928 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: 1.77
• LOG S: -3.31
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 5