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

• ChemBase编号: 322749
• 分子式: C25H23F3N2O4
• 平均质量: 472.4563296
• 单一同位素质量: 472.16099189
• SMILES: N1([C@H](C(=O)OC)C[C@@H](NC(=O)c2c(c3c(cc2)cccc3)O)C1)Cc1c(C(F)(F)F)cccc1
• Canonical SMILES: COC(=O)[C@@H]1C[C@H](CN1Cc1ccccc1C(F)(F)F)NC(=O)c1ccc2c(c1O)cccc2
• InChI: InChI=1S/C25H23F3N2O4/c1-34-24(33)21-12-17(14-30(21)13-16-7-3-5-9-20(16)25(26,27)28)29-23(32)19-11-10-15-6-2-4-8-18(15)22(19)31/h2-11,17,21,31H,12-14H2,1H3,(H,29,32)/t17-,21+/m1/s1
• InChIKey: RAMJOHAHYJBKNH-UTKZUKDTSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.8023834
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 4.68593
• LogD (pH = 7.4): 4.6433654
• Log P: 4.788475
• 摩尔折射率: 120.2352 cm^3
• 极化性: 46.302673 Å^3
• 极化表面积: 78.87 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: 2
• Log P: 5.65
• LOG S: -5.82
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 5