N-({2-[(methylsulfanyl)methyl]-1,3-thiazol-4-yl}methyl)-2-(2-oxopyrrolidin-1-yl)propanamide

• ChemBase编号: 856988
• 分子式: C13H19N3O2S2
• 平均质量: 313.43886
• 单一同位素质量: 313.09186886
• SMILES: N1(C(=O)CCC1)C(C(=O)NCc1nc(sc1)CSC)C
• Canonical SMILES: CSCc1scc(n1)CNC(=O)C(N1CCCC1=O)C
• InChI: InChI=1S/C13H19N3O2S2/c1-9(16-5-3-4-12(16)17)13(18)14-6-10-7-20-11(15-10)8-19-2/h7,9H,3-6,8H2,1-2H3,(H,14,18)
• InChIKey: JOIGXKHLIHWYFH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({2-[(methylsulfanyl)methyl]-1,3-thiazol-4-yl}methyl)-2-(2-oxopyrrolidin-1-yl)propanamide
• IUPAC传统名: N-({2-[(methylsulfanyl)methyl]-1,3-thiazol-4-yl}methyl)-2-(2-oxopyrrolidin-1-yl)propanamide
• 别名: N-({2-[(methylthio)methyl]-1,3-thiazol-4-yl}methyl)-2-(2-oxopyrrolidin-1-yl)propanamide

理论计算性质

JChem

• Acid pKa: 13.178061
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.30887502
• LogD (pH = 7.4): 0.30892366
• Log P: 0.3089249
• 摩尔折射率: 80.6717 cm^3
• 极化性: 31.33137 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: 0.24
• LOG S: -3.0
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 6