methyl 4-({[2-(5-oxo-1-{[2-(trifluoromethoxy)phenyl]methyl}pyrrolidin-2-yl)ethyl]amino}methyl)benzoate

• ChemBase编号: 511204
• 分子式: C23H25F3N2O4
• 平均质量: 450.4508096
• 单一同位素质量: 450.17664195
• SMILES: N1(Cc2c(OC(F)(F)F)cccc2)C(=O)CCC1CCNCc1ccc(C(=O)OC)cc1
• Canonical SMILES: COC(=O)c1ccc(cc1)CNCCC1CCC(=O)N1Cc1ccccc1OC(F)(F)F
• InChI: InChI=1S/C23H25F3N2O4/c1-31-22(30)17-8-6-16(7-9-17)14-27-13-12-19-10-11-21(29)28(19)15-18-4-2-3-5-20(18)32-23(24,25)26/h2-9,19,27H,10-15H2,1H3
• InChIKey: UVYUSGZMCCPYHG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-({[2-(5-oxo-1-{[2-(trifluoromethoxy)phenyl]methyl}pyrrolidin-2-yl)ethyl]amino}methyl)benzoate
• IUPAC传统名: methyl 4-({[2-(5-oxo-1-{[2-(trifluoromethoxy)phenyl]methyl}pyrrolidin-2-yl)ethyl]amino}methyl)benzoate
• 别名: methyl 4-{[(2-{5-oxo-1-[2-(trifluoromethoxy)benzyl]-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): 1.1253957
• LogD (pH = 7.4): 2.2936661
• Log P: 4.282925
• 摩尔折射率: 108.7354 cm^3
• 极化性: 42.842033 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: 4.07
• LOG S: -4.79
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 9