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

• ChemBase编号: 863744
• 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)Cc1cc(C(F)(F)F)ccc1
• Canonical SMILES: COC(=O)[C@@H]1C[C@@H](CN1Cc1cccc(c1)C(F)(F)F)NC(=O)CCc1ccc(cc1)C
• InChI: InChI=1S/C24H27F3N2O3/c1-16-6-8-17(9-7-16)10-11-22(30)28-20-13-21(23(31)32-2)29(15-20)14-18-4-3-5-19(12-18)24(25,26)27/h3-9,12,20-21H,10-11,13-15H2,1-2H3,(H,28,30)/t20-,21-/m0/s1
• InChIKey: MVQQGXPJEJWIPF-SFTDATJTSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.228433
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.28515
• LogD (pH = 7.4): 4.389217
• Log P: 4.3907194
• 摩尔折射率: 115.4977 cm^3
• 极化性: 43.880634 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: -6.03
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 7