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

• ChemBase编号: 716574
• 分子式: C13H19N3O2S2
• 平均质量: 313.43886
• 单一同位素质量: 313.09186886
• SMILES: C1(C(=O)NCc2nc(sc2)CSC)CN(C(=O)C1)CC
• Canonical SMILES: CSCc1scc(n1)CNC(=O)C1CC(=O)N(C1)CC
• InChI: InChI=1S/C13H19N3O2S2/c1-3-16-6-9(4-12(16)17)13(18)14-5-10-7-20-11(15-10)8-19-2/h7,9H,3-6,8H2,1-2H3,(H,14,18)
• InChIKey: UVWWOWIZRQGQJZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.723358
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.002412612
• LogD (pH = 7.4): -0.0023635137
• Log P: -0.0023627027
• 摩尔折射率: 80.9277 cm^3
• 极化性: 31.33137 Å^3
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.03
• LOG S: -2.82
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 6