methyl (2S,4R)-1-[(2-ethoxyphenyl)methyl]-4-[4-(trifluoromethyl)benzamido]pyrrolidine-2-carboxylate

• ChemBase编号: 400113
• 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)c2ccc(C(F)(F)F)cc2)C1)Cc1c(OCC)cccc1
• Canonical SMILES: CCOc1ccccc1CN1C[C@@H](C[C@H]1C(=O)OC)NC(=O)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C23H25F3N2O4/c1-3-32-20-7-5-4-6-16(20)13-28-14-18(12-19(28)22(30)31-2)27-21(29)15-8-10-17(11-9-15)23(24,25)26/h4-11,18-19H,3,12-14H2,1-2H3,(H,27,29)/t18-,19+/m1/s1
• InChIKey: HWLNOKAJCNRMPA-MOPGFXCFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.827651
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.4190235
• LogD (pH = 7.4): 3.6478417
• Log P: 3.6517005
• 摩尔折射率: 113.0159 cm^3
• 极化性: 42.650135 Å^3
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.66
• LOG S: -5.9
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 5