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

• ChemBase编号: 855488
• 分子式: C23H27ClN2O3
• 平均质量: 414.92508
• 单一同位素质量: 414.17102041
• SMILES: N1(C(=O)CCC1CCNCc1ccc(C(=O)OC)cc1)CCc1c(Cl)cccc1
• Canonical SMILES: COC(=O)c1ccc(cc1)CNCCC1CCC(=O)N1CCc1ccccc1Cl
• InChI: InChI=1S/C23H27ClN2O3/c1-29-23(28)19-8-6-17(7-9-19)16-25-14-12-20-10-11-22(27)26(20)15-13-18-4-2-3-5-21(18)24/h2-9,20,25H,10-16H2,1H3
• InChIKey: IBNHORSQRWZMJI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.58698833
• LogD (pH = 7.4): 1.755252
• Log P: 3.7445192
• 摩尔折射率: 115.2249 cm^3
• 极化性: 44.78242 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.11
• LOG S: -3.99
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 9