1,4-dimethyl 2-[3-(2-{[4-(methylsulfanyl)phenyl]methyl}-5-oxopyrrolidin-2-yl)propanamido]butanedioate

• ChemBase编号: 317986
• 分子式: C21H28N2O6S
• 平均质量: 436.52182
• 单一同位素质量: 436.16680763
• SMILES: N1C(Cc2ccc(SC)cc2)(CCC(=O)NC(CC(=O)OC)C(=O)OC)CCC1=O
• Canonical SMILES: COC(=O)C(CC(=O)OC)NC(=O)CCC1(CCC(=O)N1)Cc1ccc(cc1)SC
• InChI: InChI=1S/C21H28N2O6S/c1-28-19(26)12-16(20(27)29-2)22-17(24)8-10-21(11-9-18(25)23-21)13-14-4-6-15(30-3)7-5-14/h4-7,16H,8-13H2,1-3H3,(H,22,24)(H,23,25)
• InChIKey: ZGPHVIHHYNXKPL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,4-dimethyl 2-[3-(2-{[4-(methylsulfanyl)phenyl]methyl}-5-oxopyrrolidin-2-yl)propanamido]butanedioate
• IUPAC传统名: 1,4-dimethyl 2-[3-(2-{[4-(methylsulfanyl)phenyl]methyl}-5-oxopyrrolidin-2-yl)propanamido]butanedioate
• 别名: dimethyl N-(3-{2-[4-(methylthio)benzyl]-5-oxo-2-pyrrolidinyl}propanoyl)aspartate

理论计算性质

JChem

• Acid pKa: 12.080228
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.1623921
• LogD (pH = 7.4): 1.1623844
• Log P: 1.1623924
• 摩尔折射率: 112.3542 cm^3
• 极化性: 44.28291 Å^3
• 极化表面积: 110.8 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.91
• LOG S: -3.36
• 极化表面积: 110.8 Å^2
• 可自由旋转的化学键: 9