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

• ChemBase编号: 374415
• 分子式: C15H24N4O2S
• 平均质量: 324.44166
• 单一同位素质量: 324.16199703
• SMILES: c1(nc(cs1)CNC(=O)C1CN(C(=O)C1)CC(C)C)N(C)C
• Canonical SMILES: CC(CN1CC(CC1=O)C(=O)NCc1csc(n1)N(C)C)C
• InChI: InChI=1S/C15H24N4O2S/c1-10(2)7-19-8-11(5-13(19)20)14(21)16-6-12-9-22-15(17-12)18(3)4/h9-11H,5-8H2,1-4H3,(H,16,21)
• InChIKey: ZRODLJKLXCIZDW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(dimethylamino)-1,3-thiazol-4-yl]methyl}-1-(2-methylpropyl)-5-oxopyrrolidine-3-carboxamide
• IUPAC传统名: N-{[2-(dimethylamino)-1,3-thiazol-4-yl]methyl}-1-(2-methylpropyl)-5-oxopyrrolidine-3-carboxamide
• 别名: N-{[2-(dimethylamino)-1,3-thiazol-4-yl]methyl}-1-isobutyl-5-oxopyrrolidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.053322
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.94037294
• LogD (pH = 7.4): 0.9407817
• Log P: 0.940787
• 摩尔折射率: 86.9043 cm^3
• 极化性: 33.076385 Å^3
• 极化表面积: 65.54 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: 3
• 质子供体: 1
• Log P: 2.14
• LOG S: -3.39
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 6