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

• ChemBase编号: 481740
• 分子式: C27H24ClF3N2O3
• 平均质量: 516.9392696
• 单一同位素质量: 516.14275498
• SMILES: N1([C@H](C(=O)OC)C[C@H](NC(=O)c2c(c3ccc(C(F)(F)F)cc3)cccc2)C1)Cc1cc(Cl)ccc1
• Canonical SMILES: COC(=O)[C@@H]1C[C@@H](CN1Cc1cccc(c1)Cl)NC(=O)c1ccccc1c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C27H24ClF3N2O3/c1-36-26(35)24-14-21(16-33(24)15-17-5-4-6-20(28)13-17)32-25(34)23-8-3-2-7-22(23)18-9-11-19(12-10-18)27(29,30)31/h2-13,21,24H,14-16H2,1H3,(H,32,34)/t21-,24-/m0/s1
• InChIKey: ZPTVPKNIYZCVIO-URXFXBBRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.544513
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 5.5284243
• LogD (pH = 7.4): 5.701121
• Log P: 5.703834
• 摩尔折射率: 131.7451 cm^3
• 极化性: 50.98463 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 5.97
• LOG S: -7.61
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 6