1-tert-butyl-N-{[4-methyl-2-(propan-2-yl)-1,3-thiazol-5-yl]methyl}-5-oxopyrrolidine-3-carboxamide

• ChemBase编号: 444200
• 分子式: C17H27N3O2S
• 平均质量: 337.48018
• 单一同位素质量: 337.18239812
• SMILES: N1(C(=O)CC(C1)C(=O)NCc1sc(nc1C)C(C)C)C(C)(C)C
• Canonical SMILES: O=C(C1CC(=O)N(C1)C(C)(C)C)NCc1sc(nc1C)C(C)C
• InChI: InChI=1S/C17H27N3O2S/c1-10(2)16-19-11(3)13(23-16)8-18-15(22)12-7-14(21)20(9-12)17(4,5)6/h10,12H,7-9H2,1-6H3,(H,18,22)
• InChIKey: FRFLBAIYIZVKMV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-tert-butyl-N-{[4-methyl-2-(propan-2-yl)-1,3-thiazol-5-yl]methyl}-5-oxopyrrolidine-3-carboxamide
• IUPAC传统名: 1-tert-butyl-N-[(2-isopropyl-4-methyl-1,3-thiazol-5-yl)methyl]-5-oxopyrrolidine-3-carboxamide
• 别名: 1-tert-butyl-N-[(2-isopropyl-4-methyl-1,3-thiazol-5-yl)methyl]-5-oxo-3-pyrrolidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.373516
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5060964
• LogD (pH = 7.4): 1.5070618
• Log P: 1.5070742
• 摩尔折射率: 91.6037 cm^3
• 极化性: 35.435883 Å^3
• 极化表面积: 62.3 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: 3
• 质子供体: 1
• Log P: 1.42
• LOG S: -2.87
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 5