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

• ChemBase编号: 585062
• 分子式: C28H27F3N2O4
• 平均质量: 512.5201896
• 单一同位素质量: 512.19229201
• SMILES: N1([C@H](C(=O)OC)C[C@@H](NC(=O)c2c(c3ccc(C(F)(F)F)cc3)cccc2)C1)Cc1cc(OC)ccc1
• Canonical SMILES: COC(=O)[C@@H]1C[C@H](CN1Cc1cccc(c1)OC)NC(=O)c1ccccc1c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C28H27F3N2O4/c1-36-22-7-5-6-18(14-22)16-33-17-21(15-25(33)27(35)37-2)32-26(34)24-9-4-3-8-23(24)19-10-12-20(13-11-19)28(29,30)31/h3-14,21,25H,15-17H2,1-2H3,(H,32,34)/t21-,25+/m1/s1
• InChIKey: CHSIXZNHGPLFKE-BWKNWUBXSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.544513
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.5516825
• LogD (pH = 7.4): 4.9342194
• Log P: 4.9421177
• 摩尔折射率: 133.4035 cm^3
• 极化性: 51.615993 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: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 5.17
• LOG S: -6.87
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 6