methyl 4-{[(2-{1-[(3,4-dimethoxyphenyl)methyl]-5-oxopyrrolidin-2-yl}ethyl)amino]methyl}benzoate

• ChemBase编号: 641286
• 分子式: C24H30N2O5
• 平均质量: 426.5054
• 单一同位素质量: 426.21547207
• SMILES: N1(C(=O)CCC1CCNCc1ccc(C(=O)OC)cc1)Cc1cc(c(cc1)OC)OC
• Canonical SMILES: COC(=O)c1ccc(cc1)CNCCC1CCC(=O)N1Cc1ccc(c(c1)OC)OC
• InChI: InChI=1S/C24H30N2O5/c1-29-21-10-6-18(14-22(21)30-2)16-26-20(9-11-23(26)27)12-13-25-15-17-4-7-19(8-5-17)24(28)31-3/h4-8,10,14,20,25H,9,11-13,15-16H2,1-3H3
• InChIKey: RCJOUXKXCPKVDO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-{[(2-{1-[(3,4-dimethoxyphenyl)methyl]-5-oxopyrrolidin-2-yl}ethyl)amino]methyl}benzoate
• IUPAC传统名: methyl 4-{[(2-{1-[(3,4-dimethoxyphenyl)methyl]-5-oxopyrrolidin-2-yl}ethyl)amino]methyl}benzoate
• 别名: methyl 4-[({2-[1-(3,4-dimethoxybenzyl)-5-oxo-2-pyrrolidinyl]ethyl}amino)methyl]benzoate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.62105846
• LogD (pH = 7.4): 0.54721206
• Log P: 2.536471
• 摩尔折射率: 118.5915 cm^3
• 极化性: 46.114285 Å^3
• 极化表面积: 77.1 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: 1
• Log P: 2.7
• LOG S: -3.09
• 极化表面积: 77.1 Å^2
• 可自由旋转的化学键: 8