N-({2-[(methylsulfanyl)methyl]-1,3-thiazol-4-yl}methyl)-5-oxo-1-(pyridin-3-ylmethyl)pyrrolidine-3-carboxamide

• ChemBase编号: 438625
• 分子式: C17H20N4O2S2
• 平均质量: 376.4963
• 单一同位素质量: 376.1027679
• SMILES: N1(C(=O)CC(C(=O)NCc2nc(sc2)CSC)C1)Cc1cnccc1
• Canonical SMILES: CSCc1scc(n1)CNC(=O)C1CC(=O)N(C1)Cc1cccnc1
• InChI: InChI=1S/C17H20N4O2S2/c1-24-11-15-20-14(10-25-15)7-19-17(23)13-5-16(22)21(9-13)8-12-3-2-4-18-6-12/h2-4,6,10,13H,5,7-9,11H2,1H3,(H,19,23)
• InChIKey: HMPNACMTXGVNTJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.536697
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.07530586
• LogD (pH = 7.4): 0.14661948
• Log P: 0.14763004
• 摩尔折射率: 98.6348 cm^3
• 极化性: 38.16334 Å^3
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.3
• LOG S: -1.7
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 7