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

• ChemBase编号: 491865
• 分子式: C16H25N3O2S
• 平均质量: 323.4536
• 单一同位素质量: 323.16674806
• SMILES: N1(C(=O)CC(C(=O)N(CCc2c(ncs2)C)C)C1)C(C)(C)C
• Canonical SMILES: O=C(C1CC(=O)N(C1)C(C)(C)C)N(CCc1scnc1C)C
• InChI: InChI=1S/C16H25N3O2S/c1-11-13(22-10-17-11)6-7-18(5)15(21)12-8-14(20)19(9-12)16(2,3)4/h10,12H,6-9H2,1-5H3
• InChIKey: ULUIMKDTUGMWAU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化性: 33.68085 Å^3
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.65249664
• LogD (pH = 7.4): 0.65282047
• Log P: 0.6528246
• 摩尔折射率: 87.7237 cm^3

Provided by Chembridge

• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 3
• 质子供体: 0
• Log P: 0.58
• LOG S: -2.05