methyl (2S,4R)-1-[(2,4-difluorophenyl)methyl]-4-[4-(trifluoromethyl)benzamido]pyrrolidine-2-carboxylate

• ChemBase编号: 343356
• 分子式: C21H19F5N2O3
• 平均质量: 442.379176
• 单一同位素质量: 442.13158358
• SMILES: N1([C@H](C(=O)OC)C[C@@H](NC(=O)c2ccc(C(F)(F)F)cc2)C1)Cc1c(cc(cc1)F)F
• Canonical SMILES: COC(=O)[C@@H]1C[C@H](CN1Cc1ccc(cc1F)F)NC(=O)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C21H19F5N2O3/c1-31-20(30)18-9-16(11-28(18)10-13-4-7-15(22)8-17(13)23)27-19(29)12-2-5-14(6-3-12)21(24,25)26/h2-8,16,18H,9-11H2,1H3,(H,27,29)/t16-,18+/m1/s1
• InChIKey: KRMOJBOSYDBKEU-AEFFLSMTSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.827651
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.7014258
• LogD (pH = 7.4): 3.737488
• Log P: 3.7379677
• 摩尔折射率: 102.2369 cm^3
• 极化性: 37.88652 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: 4.49
• LOG S: -5.85
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 5