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

• ChemBase编号: 418724
• 分子式: C17H25N3O2S2
• 平均质量: 367.5293
• 单一同位素质量: 367.13881906
• SMILES: N1(C(=O)CC(C1)C(=O)NCCc1nc(sc1)CSC)C1CCCC1
• Canonical SMILES: CSCc1scc(n1)CCNC(=O)C1CC(=O)N(C1)C1CCCC1
• InChI: InChI=1S/C17H25N3O2S2/c1-23-11-15-19-13(10-24-15)6-7-18-17(22)12-8-16(21)20(9-12)14-4-2-3-5-14/h10,12,14H,2-9,11H2,1H3,(H,18,22)
• InChIKey: NZFJSFUQTXWTMF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.261388
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2324444
• LogD (pH = 7.4): 1.2325426
• Log P: 1.232544
• 摩尔折射率: 97.2917 cm^3
• 极化性: 37.944836 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

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.37
• LOG S: -3.05
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 7