methyl 4-[(3-{2-[(3,4-dimethoxyphenyl)methyl]-5-oxopyrrolidin-2-yl}propanamido)methyl]benzoate

• ChemBase编号: 765580
• 分子式: C25H30N2O6
• 平均质量: 454.5155
• 单一同位素质量: 454.21038669
• SMILES: N1C(Cc2cc(c(cc2)OC)OC)(CCC(=O)NCc2ccc(C(=O)OC)cc2)CCC1=O
• Canonical SMILES: COC(=O)c1ccc(cc1)CNC(=O)CCC1(CCC(=O)N1)Cc1ccc(c(c1)OC)OC
• InChI: InChI=1S/C25H30N2O6/c1-31-20-9-6-18(14-21(20)32-2)15-25(13-11-23(29)27-25)12-10-22(28)26-16-17-4-7-19(8-5-17)24(30)33-3/h4-9,14H,10-13,15-16H2,1-3H3,(H,26,28)(H,27,29)
• InChIKey: FHXAGXJTNGEUKR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-[(3-{2-[(3,4-dimethoxyphenyl)methyl]-5-oxopyrrolidin-2-yl}propanamido)methyl]benzoate
• IUPAC传统名: methyl 4-[(3-{2-[(3,4-dimethoxyphenyl)methyl]-5-oxopyrrolidin-2-yl}propanamido)methyl]benzoate
• 别名: methyl 4-[({3-[2-(3,4-dimethoxybenzyl)-5-oxo-2-pyrrolidinyl]propanoyl}amino)methyl]benzoate

理论计算性质

JChem

• Acid pKa: 13.87609
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.250059
• LogD (pH = 7.4): 2.250059
• Log P: 2.2500591
• 摩尔折射率: 123.0075 cm^3
• 极化性: 47.662678 Å^3
• 极化表面积: 102.96 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 2.24
• LOG S: -3.23
• 极化表面积: 102.96 Å^2
• 可自由旋转的化学键: 8