methyl (2S,4R)-1-[(3-methoxyphenyl)methyl]-4-{2-[3-(trifluoromethyl)phenyl]acetamido}pyrrolidine-2-carboxylate

• ChemBase编号: 789908
• 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](C1)NC(=O)Cc1cc(C(F)(F)F)ccc1)Cc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)CN1C[C@@H](C[C@H]1C(=O)OC)NC(=O)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C23H25F3N2O4/c1-31-19-8-4-6-16(10-19)13-28-14-18(12-20(28)22(30)32-2)27-21(29)11-15-5-3-7-17(9-15)23(24,25)26/h3-10,18,20H,11-14H2,1-2H3,(H,27,29)/t18-,20+/m1/s1
• InChIKey: UFNPNCLKZGGGKV-QUCCMNQESA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S,4R)-1-[(3-methoxyphenyl)methyl]-4-{2-[3-(trifluoromethyl)phenyl]acetamido}pyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S,4R)-1-[(3-methoxyphenyl)methyl]-4-{2-[3-(trifluoromethyl)phenyl]acetamido}pyrrolidine-2-carboxylate
• 别名: methyl (4R)-1-(3-methoxybenzyl)-4-({[3-(trifluoromethyl)phenyl]acetyl}amino)-L-prolinate

理论计算性质

JChem

• Acid pKa: 13.941924
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.8720322
• LogD (pH = 7.4): 3.2667706
• Log P: 3.275058
• 摩尔折射率: 112.3187 cm^3
• 极化性: 42.85282 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: 3.76
• LOG S: -5.04
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 6