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

• ChemBase编号: 325097
• 分子式: C14H21N3O2S2
• 平均质量: 327.46544
• 单一同位素质量: 327.10751893
• SMILES: N1(C(=O)CC(C1)C(=O)NCc1nc(sc1)CSC)C(C)C
• Canonical SMILES: CSCc1scc(n1)CNC(=O)C1CC(=O)N(C1)C(C)C
• InChI: InChI=1S/C14H21N3O2S2/c1-9(2)17-6-10(4-13(17)18)14(19)15-5-11-7-21-12(16-11)8-20-3/h7,9-10H,4-6,8H2,1-3H3,(H,15,19)
• InChIKey: JYWUJEWBWAHWMY-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-(propan-2-yl)pyrrolidine-3-carboxamide
• IUPAC传统名: 1-isopropyl-N-({2-[(methylsulfanyl)methyl]-1,3-thiazol-4-yl}methyl)-5-oxopyrrolidine-3-carboxamide
• 别名: 1-isopropyl-N-({2-[(methylthio)methyl]-1,3-thiazol-4-yl}methyl)-5-oxopyrrolidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.797148
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.4141624
• LogD (pH = 7.4): 0.41421154
• Log P: 0.41421232
• 摩尔折射率: 85.3465 cm^3
• 极化性: 33.162224 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: 0.37
• LOG S: -1.9
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 6