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

• ChemBase编号: 418389
• 分子式: C24H30N2O4
• 平均质量: 410.506
• 单一同位素质量: 410.22055745
• SMILES: N1(C(=O)CCC1CCNCc1ccc(C(=O)OC)cc1)CCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CCN1C(CCNCc2ccc(cc2)C(=O)OC)CCC1=O
• InChI: InChI=1S/C24H30N2O4/c1-29-22-10-5-18(6-11-22)14-16-26-21(9-12-23(26)27)13-15-25-17-19-3-7-20(8-4-19)24(28)30-2/h3-8,10-11,21,25H,9,12-17H2,1-2H3
• InChIKey: WPHNIYKLUGFGAY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.17472763
• LogD (pH = 7.4): 0.993536
• Log P: 2.9828033
• 摩尔折射率: 116.8833 cm^3
• 极化性: 45.433563 Å^3
• 极化表面积: 67.87 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: 5
• 质子供体: 1
• Log P: 3.32
• LOG S: -3.59
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 9