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

• ChemBase编号: 435069
• 分子式: C23H25F3N2O3
• 平均质量: 434.4514096
• 单一同位素质量: 434.18172733
• SMILES: N1(C(=O)CCC1CCNCc1ccc(C(=O)OC)cc1)Cc1c(C(F)(F)F)cccc1
• Canonical SMILES: COC(=O)c1ccc(cc1)CNCCC1CCC(=O)N1Cc1ccccc1C(F)(F)F
• InChI: InChI=1S/C23H25F3N2O3/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)23(24,25)26/h2-9,19,27H,10-15H2,1H3
• InChIKey: VFDYXRCQSRXQII-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-({[2-(5-oxo-1-{[2-(trifluoromethyl)phenyl]methyl}pyrrolidin-2-yl)ethyl]amino}methyl)benzoate
• IUPAC传统名: methyl 4-({[2-(5-oxo-1-{[2-(trifluoromethyl)phenyl]methyl}pyrrolidin-2-yl)ethyl]amino}methyl)benzoate
• 别名: methyl 4-{[(2-{5-oxo-1-[2-(trifluoromethyl)benzyl]-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): 0.5721325
• LogD (pH = 7.4): 1.740403
• Log P: 3.729662
• 摩尔折射率: 111.6388 cm^3
• 极化性: 42.095886 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: 3.93
• LOG S: -4.11
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 8