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

• ChemBase编号: 379787
• 分子式: C19H19F3N2O4
• 平均质量: 396.3603696
• 单一同位素质量: 396.12969176
• SMILES: N1([C@H](C(=O)OC)C[C@H](NC(=O)c2occc2)C1)Cc1ccc(C(F)(F)F)cc1
• Canonical SMILES: COC(=O)[C@@H]1C[C@@H](CN1Cc1ccc(cc1)C(F)(F)F)NC(=O)c1ccco1
• InChI: InChI=1S/C19H19F3N2O4/c1-27-18(26)15-9-14(23-17(25)16-3-2-8-28-16)11-24(15)10-12-4-6-13(7-5-12)19(20,21)22/h2-8,14-15H,9-11H2,1H3,(H,23,25)/t14-,15-/m0/s1
• InChIKey: YAVTVHQHKBYTGW-GJZGRUSLSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.121973
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2843177
• LogD (pH = 7.4): 2.5090406
• Log P: 2.5128105
• 摩尔折射率: 94.195 cm^3
• 极化性: 35.298244 Å^3
• 极化表面积: 71.78 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: 5
• 质子供体: 1
• Log P: 3.03
• LOG S: -4.61
• 极化表面积: 71.78 Å^2
• 可自由旋转的化学键: 5