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

• ChemBase编号: 432971
• 分子式: C23H24F4N2O3
• 平均质量: 452.4418728
• 单一同位素质量: 452.17230552
• SMILES: N1(C(=O)CCC1CCNCc1ccc(C(=O)OC)cc1)Cc1cc(C(F)(F)F)cc(c1)F
• Canonical SMILES: COC(=O)c1ccc(cc1)CNCCC1CCC(=O)N1Cc1cc(F)cc(c1)C(F)(F)F
• InChI: InChI=1S/C23H24F4N2O3/c1-32-22(31)17-4-2-15(3-5-17)13-28-9-8-20-6-7-21(30)29(20)14-16-10-18(23(25,26)27)12-19(24)11-16/h2-5,10-12,20,28H,6-9,13-14H2,1H3
• InChIKey: ACXIVNAYVJINLN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-({[2-(1-{[3-fluoro-5-(trifluoromethyl)phenyl]methyl}-5-oxopyrrolidin-2-yl)ethyl]amino}methyl)benzoate
• IUPAC传统名: methyl 4-({[2-(1-{[3-fluoro-5-(trifluoromethyl)phenyl]methyl}-5-oxopyrrolidin-2-yl)ethyl]amino}methyl)benzoate
• 别名: methyl 4-{[(2-{1-[3-fluoro-5-(trifluoromethyl)benzyl]-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): 0.71483445
• LogD (pH = 7.4): 1.883105
• Log P: 3.8723638
• 摩尔折射率: 111.8552 cm^3
• 极化性: 41.86674 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: 4.07
• LOG S: -5.13
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 8