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

• ChemBase编号: 642044
• 分子式: C27H25F3N2O4
• 平均质量: 498.4936096
• 单一同位素质量: 498.17664195
• SMILES: N1([C@H](C(=O)OC)C[C@@H](NC(=O)c2c(c3ccc(C(F)(F)F)cc3)cccc2)C1)Cc1ccc(cc1)O
• Canonical SMILES: COC(=O)[C@@H]1C[C@H](CN1Cc1ccc(cc1)O)NC(=O)c1ccccc1c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C27H25F3N2O4/c1-36-26(35)24-14-20(16-32(24)15-17-6-12-21(33)13-7-17)31-25(34)23-5-3-2-4-22(23)18-8-10-19(11-9-18)27(28,29)30/h2-13,20,24,33H,14-16H2,1H3,(H,31,34)/t20-,24+/m1/s1
• InChIKey: MSIPWEPIEJLMHV-YKSBVNFPSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S,4R)-1-[(4-hydroxyphenyl)methyl]-4-{2-[4-(trifluoromethyl)phenyl]benzamido}pyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S,4R)-1-[(4-hydroxyphenyl)methyl]-4-{2-[4-(trifluoromethyl)phenyl]benzamido}pyrrolidine-2-carboxylate
• 别名: methyl (4R)-1-(4-hydroxybenzyl)-4-({[4'-(trifluoromethyl)-2-biphenylyl]carbonyl}amino)-L-prolinate

理论计算性质

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 4.59
• LOG S: -6.74
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 6

JChem

• 质子供体: 2
• LogD (pH = 5.5): 4.3897624
• LogD (pH = 7.4): 4.784323
• Log P: 4.7962236
• 摩尔折射率: 128.9212 cm^3
• 极化性: 49.714073 Å^3
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• Acid pKa: 9.489309
• 质子受体: 4