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

• ChemBase编号: 328938
• 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)C(c1ccc(cc1)Cl)C
• Canonical SMILES: COC(=O)c1ccc(cc1)CNCCC1CCC(=O)N1C(c1ccc(cc1)Cl)C
• InChI: InChI=1S/C23H27ClN2O3/c1-16(18-7-9-20(24)10-8-18)26-21(11-12-22(26)27)13-14-25-15-17-3-5-19(6-4-17)23(28)29-2/h3-10,16,21,25H,11-15H2,1-2H3
• InChIKey: ADSZDSAFGHEMGK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-{[(2-{1-[1-(4-chlorophenyl)ethyl]-5-oxopyrrolidin-2-yl}ethyl)amino]methyl}benzoate
• IUPAC传统名: methyl 4-{[(2-{1-[1-(4-chlorophenyl)ethyl]-5-oxopyrrolidin-2-yl}ethyl)amino]methyl}benzoate
• 别名: methyl 4-{[(2-{1-[1-(4-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): 0.7149052
• LogD (pH = 7.4): 1.883182
• Log P: 3.872433
• 摩尔折射率: 114.8887 cm^3
• 极化性: 44.777092 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.06
• LOG S: -3.97
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 8