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

• ChemBase编号: 861159
• 分子式: C24H27F3N2O3
• 平均质量: 448.4779896
• 单一同位素质量: 448.19737739
• SMILES: N1([C@H](C(=O)OC)C[C@@H](C1)NC(=O)CCc1ccc(cc1)C)Cc1c(C(F)(F)F)cccc1
• Canonical SMILES: COC(=O)[C@@H]1C[C@@H](CN1Cc1ccccc1C(F)(F)F)NC(=O)CCc1ccc(cc1)C
• InChI: InChI=1S/C24H27F3N2O3/c1-16-7-9-17(10-8-16)11-12-22(30)28-19-13-21(23(31)32-2)29(15-19)14-18-5-3-4-6-20(18)24(25,26)27/h3-10,19,21H,11-15H2,1-2H3,(H,28,30)/t19-,21-/m0/s1
• InChIKey: HGLRKUWXRARDDT-FPOVZHCZSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S,4S)-4-[3-(4-methylphenyl)propanamido]-1-{[2-(trifluoromethyl)phenyl]methyl}pyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S,4S)-4-[3-(4-methylphenyl)propanamido]-1-{[2-(trifluoromethyl)phenyl]methyl}pyrrolidine-2-carboxylate
• 别名: methyl (4S)-4-{[3-(4-methylphenyl)propanoyl]amino}-1-[2-(trifluoromethyl)benzyl]-L-prolinate

理论计算性质

JChem

• Acid pKa: 14.228442
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.2450266
• LogD (pH = 7.4): 4.388545
• Log P: 4.3907194
• 摩尔折射率: 115.4977 cm^3
• 极化性: 43.880642 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.72
• LOG S: -5.36
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 7