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

• ChemBase编号: 522189
• 分子式: C23H27FN2O3
• 平均质量: 398.4704832
• 单一同位素质量: 398.20057095
• SMILES: N1(C(=O)CCC1CCNCc1ccc(C(=O)OC)cc1)CCc1cc(F)ccc1
• Canonical SMILES: COC(=O)c1ccc(cc1)CNCCC1CCC(=O)N1CCc1cccc(c1)F
• InChI: InChI=1S/C23H27FN2O3/c1-29-23(28)19-7-5-18(6-8-19)16-25-13-11-21-9-10-22(27)26(21)14-12-17-3-2-4-20(24)15-17/h2-8,15,21,25H,9-14,16H2,1H3
• InChIKey: SKVGQCNDWCKTGR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-{[(2-{1-[2-(3-fluorophenyl)ethyl]-5-oxopyrrolidin-2-yl}ethyl)amino]methyl}benzoate
• IUPAC传统名: methyl 4-{[(2-{1-[2-(3-fluorophenyl)ethyl]-5-oxopyrrolidin-2-yl}ethyl)amino]methyl}benzoate
• 别名: methyl 4-{[(2-{1-[2-(3-fluorophenyl)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): 0.12564556
• LogD (pH = 7.4): 1.2939092
• Log P: 3.2831764
• 摩尔折射率: 110.6365 cm^3
• 极化性: 42.574352 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: 3.54
• LOG S: -4.11
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 9