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

• ChemBase编号: 753138
• 分子式: C15H23N3O2S2
• 平均质量: 341.49202
• 单一同位素质量: 341.12316899
• SMILES: N1(C(=O)CC(C1)C(=O)NCc1nc(sc1)CSC)C(C)(C)C
• Canonical SMILES: CSCc1scc(n1)CNC(=O)C1CC(=O)N(C1)C(C)(C)C
• InChI: InChI=1S/C15H23N3O2S2/c1-15(2,3)18-7-10(5-13(18)19)14(20)16-6-11-8-22-12(17-11)9-21-4/h8,10H,5-7,9H2,1-4H3,(H,16,20)
• InChIKey: FILACGMCSYJADG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.864641
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.69473904
• LogD (pH = 7.4): 0.6947882
• Log P: 0.694789
• 摩尔折射率: 89.9847 cm^3
• 极化性: 34.9945 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: 0.72
• LOG S: -2.31
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 6