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

• ChemBase编号: 483868
• 分子式: C24H27F3N2O3
• 平均质量: 448.4779896
• 单一同位素质量: 448.19737739
• SMILES: N1([C@H](C(=O)OC)C[C@H](NC(=O)c2c(c3ccc(C(F)(F)F)cc3)cccc2)C1)CC(C)C
• Canonical SMILES: COC(=O)[C@@H]1C[C@@H](CN1CC(C)C)NC(=O)c1ccccc1c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C24H27F3N2O3/c1-15(2)13-29-14-18(12-21(29)23(31)32-3)28-22(30)20-7-5-4-6-19(20)16-8-10-17(11-9-16)24(25,26)27/h4-11,15,18,21H,12-14H2,1-3H3,(H,28,30)/t18-,21-/m0/s1
• InChIKey: TZJRTJFGNIGREX-RXVVDRJESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.544516
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.2842112
• LogD (pH = 7.4): 4.518691
• Log P: 4.6196194
• 摩尔折射率: 116.0719 cm^3
• 极化性: 45.039207 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: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.97
• LOG S: -6.26
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 5