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

• ChemBase编号: 552495
• 分子式: C16H23N3O2S2
• 平均质量: 353.50272
• 单一同位素质量: 353.12316899
• SMILES: N1(C(=O)CC(C1)C(=O)NCc1nc(sc1)CSC)C1CCCC1
• Canonical SMILES: CSCc1scc(n1)CNC(=O)C1CC(=O)N(C1)C1CCCC1
• InChI: InChI=1S/C16H23N3O2S2/c1-22-10-14-18-12(9-23-14)7-17-16(21)11-6-15(20)19(8-11)13-4-2-3-5-13/h9,11,13H,2-8,10H2,1H3,(H,17,21)
• InChIKey: AFITXSYAOAJFJB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.830679
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.9954812
• LogD (pH = 7.4): 0.9955304
• Log P: 0.9955312
• 摩尔折射率: 92.5923 cm^3
• 极化性: 36.110493 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: 0.99
• LOG S: -2.62
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 6