1-[2-(dimethylamino)ethyl]-N-[(2-ethyl-4-methyl-1,3-thiazol-5-yl)methyl]-5-oxopyrrolidine-3-carboxamide

• ChemBase编号: 765987
• 分子式: C16H26N4O2S
• 平均质量: 338.46824
• 单一同位素质量: 338.17764709
• SMILES: n1c(c(sc1CC)CNC(=O)C1CN(C(=O)C1)CCN(C)C)C
• Canonical SMILES: CCc1nc(c(s1)CNC(=O)C1CC(=O)N(C1)CCN(C)C)C
• InChI: InChI=1S/C16H26N4O2S/c1-5-14-18-11(2)13(23-14)9-17-16(22)12-8-15(21)20(10-12)7-6-19(3)4/h12H,5-10H2,1-4H3,(H,17,22)
• InChIKey: QEFZFNVOGMVRAO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(dimethylamino)ethyl]-N-[(2-ethyl-4-methyl-1,3-thiazol-5-yl)methyl]-5-oxopyrrolidine-3-carboxamide
• IUPAC传统名: 1-[2-(dimethylamino)ethyl]-N-[(2-ethyl-4-methyl-1,3-thiazol-5-yl)methyl]-5-oxopyrrolidine-3-carboxamide
• 别名: 1-[2-(dimethylamino)ethyl]-N-[(2-ethyl-4-methyl-1,3-thiazol-5-yl)methyl]-5-oxo-3-pyrrolidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.342
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.927158
• LogD (pH = 7.4): -1.1706046
• Log P: -0.07122722
• 摩尔折射率: 91.2427 cm^3
• 极化性: 35.131073 Å^3
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.0
• LOG S: -2.98
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 7