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

• ChemBase编号: 507488
• 分子式: C16H25N3O2S
• 平均质量: 323.4536
• 单一同位素质量: 323.16674806
• SMILES: N1(C(=O)CC(C1)C(=O)NCCc1nc(c(s1)C)C)C(C)(C)C
• Canonical SMILES: O=C(C1CC(=O)N(C1)C(C)(C)C)NCCc1sc(c(n1)C)C
• InChI: InChI=1S/C16H25N3O2S/c1-10-11(2)22-13(18-10)6-7-17-15(21)12-8-14(20)19(9-12)16(3,4)5/h12H,6-9H2,1-5H3,(H,17,21)
• InChIKey: VSATYVCECJZFGJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.54631
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.9629184
• LogD (pH = 7.4): 0.9640732
• Log P: 0.9640879
• 摩尔折射率: 87.2602 cm^3
• 极化性: 33.603455 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: 1.52
• LOG S: -2.86
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 5