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

• ChemBase编号: 364134
• 分子式: C21H20F4N2O3
• 平均质量: 424.3887128
• 单一同位素质量: 424.14100539
• SMILES: N1([C@H](C(=O)OC)C[C@@H](NC(=O)c2c(F)cccc2)C1)Cc1cc(C(F)(F)F)ccc1
• Canonical SMILES: COC(=O)[C@@H]1C[C@H](CN1Cc1cccc(c1)C(F)(F)F)NC(=O)c1ccccc1F
• InChI: InChI=1S/C21H20F4N2O3/c1-30-20(29)18-10-15(26-19(28)16-7-2-3-8-17(16)22)12-27(18)11-13-5-4-6-14(9-13)21(23,24)25/h2-9,15,18H,10-12H2,1H3,(H,26,28)/t15-,18+/m1/s1
• InChIKey: HANKWCHWXGZVDM-QAPCUYQASA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.359221
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.527327
• LogD (pH = 7.4): 3.5943403
• Log P: 3.5952659
• 摩尔折射率: 102.0205 cm^3
• 极化性: 38.065384 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.79
• LOG S: -5.37
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 5