methyl (2S,4S)-1-[(3-hydroxy-4-methoxyphenyl)methyl]-4-{2-[4-(trifluoromethyl)phenyl]benzamido}pyrrolidine-2-carboxylate

• ChemBase编号: 840886
• 分子式: C28H27F3N2O5
• 平均质量: 528.5195896
• 单一同位素质量: 528.18720663
• SMILES: N1([C@H](C(=O)OC)C[C@H](NC(=O)c2c(c3ccc(C(F)(F)F)cc3)cccc2)C1)Cc1cc(c(cc1)OC)O
• Canonical SMILES: COC(=O)[C@@H]1C[C@@H](CN1Cc1ccc(c(c1)O)OC)NC(=O)c1ccccc1c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C28H27F3N2O5/c1-37-25-12-7-17(13-24(25)34)15-33-16-20(14-23(33)27(36)38-2)32-26(35)22-6-4-3-5-21(22)18-8-10-19(11-9-18)28(29,30)31/h3-13,20,23,34H,14-16H2,1-2H3,(H,32,35)/t20-,23-/m0/s1
• InChIKey: SVXPXBBQTRNBSC-REWPJTCUSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S,4S)-1-[(3-hydroxy-4-methoxyphenyl)methyl]-4-{2-[4-(trifluoromethyl)phenyl]benzamido}pyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S,4S)-1-[(3-hydroxy-4-methoxyphenyl)methyl]-4-{2-[4-(trifluoromethyl)phenyl]benzamido}pyrrolidine-2-carboxylate
• 别名: methyl (4S)-1-(3-hydroxy-4-methoxybenzyl)-4-({[4'-(trifluoromethyl)-2-biphenylyl]carbonyl}amino)-L-prolinate

理论计算性质

JChem

• Acid pKa: 9.851694
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 4.4890223
• LogD (pH = 7.4): 4.634786
• Log P: 4.6385527
• 摩尔折射率: 135.3844 cm^3
• 极化性: 52.259567 Å^3
• 极化表面积: 88.1 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 4.44
• LOG S: -6.51
• 极化表面积: 88.1 Å^2
• 可自由旋转的化学键: 6