methyl (2S,4S)-1-[(4-methoxy-3-methylphenyl)methyl]-4-[2-(trifluoromethyl)benzamido]pyrrolidine-2-carboxylate

• ChemBase编号: 351605
• 分子式: C23H25F3N2O4
• 平均质量: 450.4508096
• 单一同位素质量: 450.17664195
• SMILES: N1([C@H](C(=O)OC)C[C@H](NC(=O)c2c(C(F)(F)F)cccc2)C1)Cc1cc(c(cc1)OC)C
• Canonical SMILES: COC(=O)[C@@H]1C[C@@H](CN1Cc1ccc(c(c1)C)OC)NC(=O)c1ccccc1C(F)(F)F
• InChI: InChI=1S/C23H25F3N2O4/c1-14-10-15(8-9-20(14)31-2)12-28-13-16(11-19(28)22(30)32-3)27-21(29)17-6-4-5-7-18(17)23(24,25)26/h4-10,16,19H,11-13H2,1-3H3,(H,27,29)/t16-,19-/m0/s1
• InChIKey: VWMWYSYGBXHMCQ-LPHOPBHVSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S,4S)-1-[(4-methoxy-3-methylphenyl)methyl]-4-[2-(trifluoromethyl)benzamido]pyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S,4S)-1-[(4-methoxy-3-methylphenyl)methyl]-4-[2-(trifluoromethyl)benzamido]pyrrolidine-2-carboxylate
• 别名: methyl (4S)-1-(4-methoxy-3-methylbenzyl)-4-{[2-(trifluoromethyl)benzoyl]amino}-L-prolinate

理论计算性质

JChem

• Acid pKa: 14.2561245
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.4570882
• LogD (pH = 7.4): 3.8015568
• Log P: 3.8083138
• 摩尔折射率: 113.3085 cm^3
• 极化性: 42.579994 Å^3
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.42
• LOG S: -5.45
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 5