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

• ChemBase编号: 395611
• 分子式: C21H22ClFN2O3
• 平均质量: 404.8623832
• 单一同位素质量: 404.13029847
• SMILES: N1([C@H](C(=O)OC)C[C@H](C1)NC(=O)Cc1ccc(F)cc1)Cc1cc(Cl)ccc1
• Canonical SMILES: COC(=O)[C@@H]1C[C@H](CN1Cc1cccc(c1)Cl)NC(=O)Cc1ccc(cc1)F
• InChI: InChI=1S/C21H22ClFN2O3/c1-28-21(27)19-11-18(13-25(19)12-15-3-2-4-16(22)9-15)24-20(26)10-14-5-7-17(23)8-6-14/h2-9,18-19H,10-13H2,1H3,(H,24,26)/t18-,19+/m1/s1
• InChIKey: ZYQOROJNJLVXBC-MOPGFXCFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.1826935
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.1182663
• LogD (pH = 7.4): 3.298764
• Log P: 3.3016274
• 摩尔折射率: 104.903 cm^3
• 极化性: 40.825497 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: 3.82
• LOG S: -4.81
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 6