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

• ChemBase编号: 626169
• 分子式: C15H22ClN3O2S
• 平均质量: 343.87208
• 单一同位素质量: 343.11212564
• SMILES: N1(C(=O)CC(C1)C(=O)NCCc1sc(c(n1)C)Cl)C(C)(C)C
• Canonical SMILES: O=C(C1CC(=O)N(C1)C(C)(C)C)NCCc1nc(c(s1)Cl)C
• InChI: InChI=1S/C15H22ClN3O2S/c1-9-13(16)22-11(18-9)5-6-17-14(21)10-7-12(20)19(8-10)15(2,3)4/h10H,5-8H2,1-4H3,(H,17,21)
• InChIKey: BYEYRTOUBORAKQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.57991
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0882406
• LogD (pH = 7.4): 1.0882673
• Log P: 1.0882677
• 摩尔折射率: 86.1686 cm^3
• 极化性: 33.837257 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: 1.65
• LOG S: -3.12
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 5