methyl (2S,4R)-1-[(3,4-difluorophenyl)methyl]-4-[2-(4-fluorophenyl)acetamido]pyrrolidine-2-carboxylate

• ChemBase编号: 374650
• 分子式: C21H21F3N2O3
• 平均质量: 406.3982496
• 单一同位素质量: 406.1504272
• SMILES: N1([C@H](C(=O)OC)C[C@H](C1)NC(=O)Cc1ccc(F)cc1)Cc1cc(c(cc1)F)F
• Canonical SMILES: COC(=O)[C@@H]1C[C@H](CN1Cc1ccc(c(c1)F)F)NC(=O)Cc1ccc(cc1)F
• InChI: InChI=1S/C21H21F3N2O3/c1-29-21(28)19-10-16(25-20(27)9-13-2-5-15(22)6-3-13)12-26(19)11-14-4-7-17(23)18(24)8-14/h2-8,16,19H,9-12H2,1H3,(H,25,27)/t16-,19+/m1/s1
• InChIKey: OOOWPIXKFJXJCX-APWZRJJASA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S,4R)-1-[(3,4-difluorophenyl)methyl]-4-[2-(4-fluorophenyl)acetamido]pyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S,4R)-1-[(3,4-difluorophenyl)methyl]-4-[2-(4-fluorophenyl)acetamido]pyrrolidine-2-carboxylate
• 别名: methyl (4R)-1-(3,4-difluorobenzyl)-4-{[(4-fluorophenyl)acetyl]amino}-L-prolinate

理论计算性质

JChem

• Acid pKa: 13.576426
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.912352
• LogD (pH = 7.4): 2.9820216
• Log P: 2.9829865
• 摩尔折射率: 100.531 cm^3
• 极化性: 38.386482 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: 3.32
• LOG S: -4.76
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 6