N-[1-(4-methyl-1,3-thiazol-2-yl)ethyl]-3-(2-{[4-(methylsulfanyl)phenyl]methyl}-5-oxopyrrolidin-2-yl)propanamide

• ChemBase编号: 451819
• 分子式: C21H27N3O2S2
• 平均质量: 417.58798
• 单一同位素质量: 417.15446912
• SMILES: n1c(scc1C)C(NC(=O)CCC1(NC(=O)CC1)Cc1ccc(SC)cc1)C
• Canonical SMILES: CSc1ccc(cc1)CC1(CCC(=O)NC(c2scc(n2)C)C)CCC(=O)N1
• InChI: InChI=1S/C21H27N3O2S2/c1-14-13-28-20(22-14)15(2)23-18(25)8-10-21(11-9-19(26)24-21)12-16-4-6-17(27-3)7-5-16/h4-7,13,15H,8-12H2,1-3H3,(H,23,25)(H,24,26)
• InChIKey: ZGWVVXMMJVBPDR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(4-methyl-1,3-thiazol-2-yl)ethyl]-3-(2-{[4-(methylsulfanyl)phenyl]methyl}-5-oxopyrrolidin-2-yl)propanamide
• IUPAC传统名: N-[1-(4-methyl-1,3-thiazol-2-yl)ethyl]-3-(2-{[4-(methylsulfanyl)phenyl]methyl}-5-oxopyrrolidin-2-yl)propanamide
• 别名: N-[1-(4-methyl-1,3-thiazol-2-yl)ethyl]-3-{2-[4-(methylthio)benzyl]-5-oxo-2-pyrrolidinyl}propanamide

理论计算性质

JChem

• Acid pKa: 13.0624485
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.6221075
• LogD (pH = 7.4): 2.622233
• Log P: 2.6222353
• 摩尔折射率: 114.4355 cm^3
• 极化性: 44.450024 Å^3
• 极化表面积: 71.09 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.32
• LOG S: -3.85
• 极化表面积: 71.09 Å^2
• 可自由旋转的化学键: 7