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

• ChemBase编号: 507594
• 分子式: C27H25F3N2O3
• 平均质量: 482.4942096
• 单一同位素质量: 482.18172733
• SMILES: N1([C@H](C(=O)OC)C[C@@H](NC(=O)c2c(c3ccccc3)cccc2)C1)Cc1c(C(F)(F)F)cccc1
• Canonical SMILES: COC(=O)[C@@H]1C[C@H](CN1Cc1ccccc1C(F)(F)F)NC(=O)c1ccccc1c1ccccc1
• InChI: InChI=1S/C27H25F3N2O3/c1-35-26(34)24-15-20(17-32(24)16-19-11-5-8-14-23(19)27(28,29)30)31-25(33)22-13-7-6-12-21(22)18-9-3-2-4-10-18/h2-14,20,24H,15-17H2,1H3,(H,31,33)/t20-,24+/m1/s1
• InChIKey: XJSJKFFGDPKTKE-YKSBVNFPSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S,4R)-4-(2-phenylbenzamido)-1-{[2-(trifluoromethyl)phenyl]methyl}pyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S,4R)-4-(2-phenylbenzamido)-1-{[2-(trifluoromethyl)phenyl]methyl}pyrrolidine-2-carboxylate
• 别名: methyl (4R)-4-[(2-biphenylylcarbonyl)amino]-1-[2-(trifluoromethyl)benzyl]-L-prolinate

理论计算性质

JChem

• Acid pKa: 15.546241
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.952316
• LogD (pH = 7.4): 5.097584
• Log P: 5.099789
• 摩尔折射率: 126.9403 cm^3
• 极化性: 49.076687 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: 5.18
• LOG S: -6.34
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 6