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

• ChemBase编号: 368664
• 分子式: C16H25N3O2S2
• 平均质量: 355.5186
• 单一同位素质量: 355.13881906
• SMILES: N1(C(=O)CC(C1)C(=O)NCCc1nc(sc1)CSC)C(C)(C)C
• Canonical SMILES: CSCc1scc(n1)CCNC(=O)C1CC(=O)N(C1)C(C)(C)C
• InChI: InChI=1S/C16H25N3O2S2/c1-16(2,3)19-8-11(7-14(19)20)15(21)17-6-5-12-9-23-13(18-12)10-22-4/h9,11H,5-8,10H2,1-4H3,(H,17,21)
• InChIKey: QSTIREJJIZKSDI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Log P: 0.93180174
• 摩尔折射率: 94.6841 cm^3
• 极化性: 36.82901 Å^3
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 15.297044
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.93170226
• LogD (pH = 7.4): 0.9318005

Provided by Chembridge

• Log P: 1.1
• LOG S: -2.73
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 3
• 质子供体: 1