methyl (2S,4R)-1-[(5-chloro-2-hydroxyphenyl)methyl]-4-{2-[3-(trifluoromethyl)phenyl]acetamido}pyrrolidine-2-carboxylate

• ChemBase编号: 730538
• 分子式: C22H22ClF3N2O4
• 平均质量: 470.8692896
• 单一同位素质量: 470.12201953
• SMILES: N1([C@H](C(=O)OC)C[C@H](C1)NC(=O)Cc1cc(C(F)(F)F)ccc1)Cc1c(ccc(c1)Cl)O
• Canonical SMILES: COC(=O)[C@@H]1C[C@H](CN1Cc1cc(Cl)ccc1O)NC(=O)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C22H22ClF3N2O4/c1-32-21(31)18-10-17(12-28(18)11-14-9-16(23)5-6-19(14)29)27-20(30)8-13-3-2-4-15(7-13)22(24,25)26/h2-7,9,17-18,29H,8,10-12H2,1H3,(H,27,30)/t17-,18+/m1/s1
• InChIKey: HLCAKXIYLQCWRY-MSOLQXFVSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S,4R)-1-[(5-chloro-2-hydroxyphenyl)methyl]-4-{2-[3-(trifluoromethyl)phenyl]acetamido}pyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S,4R)-1-[(5-chloro-2-hydroxyphenyl)methyl]-4-{2-[3-(trifluoromethyl)phenyl]acetamido}pyrrolidine-2-carboxylate
• 别名: methyl (4R)-1-(5-chloro-2-hydroxybenzyl)-4-({[3-(trifluoromethyl)phenyl]acetyl}amino)-L-prolinate

理论计算性质

JChem

• Acid pKa: 8.168405
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.320688
• LogD (pH = 7.4): 3.6545796
• Log P: 3.7332087
• 摩尔折射率: 112.6412 cm^3
• 极化性: 42.90724 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: 4.19
• LOG S: -5.55
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 6