methyl (2S,4S)-1-[(2-hydroxyphenyl)methyl]-4-{2-[3-(trifluoromethyl)phenyl]acetamido}pyrrolidine-2-carboxylate

• ChemBase编号: 765985
• 分子式: C22H23F3N2O4
• 平均质量: 436.4242296
• 单一同位素质量: 436.16099189
• SMILES: N1([C@H](C(=O)OC)C[C@@H](C1)NC(=O)Cc1cc(C(F)(F)F)ccc1)Cc1c(O)cccc1
• Canonical SMILES: COC(=O)[C@@H]1C[C@@H](CN1Cc1ccccc1O)NC(=O)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C22H23F3N2O4/c1-31-21(30)18-11-17(13-27(18)12-15-6-2-3-8-19(15)28)26-20(29)10-14-5-4-7-16(9-14)22(23,24)25/h2-9,17-18,28H,10-13H2,1H3,(H,26,29)/t17-,18-/m0/s1
• InChIKey: DKLXQXBUCBKQTC-ROUUACIJSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S,4S)-1-[(2-hydroxyphenyl)methyl]-4-{2-[3-(trifluoromethyl)phenyl]acetamido}pyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S,4S)-1-[(2-hydroxyphenyl)methyl]-4-{2-[3-(trifluoromethyl)phenyl]acetamido}pyrrolidine-2-carboxylate
• 别名: methyl (4S)-1-(2-hydroxybenzyl)-4-({[3-(trifluoromethyl)phenyl]acetyl}amino)-L-prolinate

理论计算性质

JChem

• Acid pKa: 8.738195
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.0770617
• LogD (pH = 7.4): 3.0534692
• Log P: 3.129164
• 摩尔折射率: 107.8364 cm^3
• 极化性: 40.963432 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

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.18
• LOG S: -4.75
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 6