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

• ChemBase编号: 791252
• 分子式: C15H24N4O2S
• 平均质量: 324.44166
• 单一同位素质量: 324.16199703
• SMILES: N1(C(=O)CC(C(=O)NCCc2nc(cs2)C)C1)CCN(C)C
• Canonical SMILES: CN(CCN1CC(CC1=O)C(=O)NCCc1scc(n1)C)C
• InChI: InChI=1S/C15H24N4O2S/c1-11-10-22-13(17-11)4-5-16-15(21)12-8-14(20)19(9-12)7-6-18(2)3/h10,12H,4-9H2,1-3H3,(H,16,21)
• InChIKey: OWUSDSLBRPCUHL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.427909
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.572054
• LogD (pH = 7.4): -1.8164532
• Log P: -0.71708804
• 摩尔折射率: 86.4174 cm^3
• 极化性: 33.37751 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: -0.02
• LOG S: -2.86
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 7