methyl (2S,4S)-1-[(4-methoxy-2,5-dimethylphenyl)methyl]-4-[2-(trifluoromethyl)benzamido]pyrrolidine-2-carboxylate

• ChemBase编号: 615954
• 分子式: C24H27F3N2O4
• 平均质量: 464.4773896
• 单一同位素质量: 464.19229201
• SMILES: N1([C@H](C(=O)OC)C[C@H](NC(=O)c2c(C(F)(F)F)cccc2)C1)Cc1cc(c(cc1C)OC)C
• Canonical SMILES: COC(=O)[C@@H]1C[C@@H](CN1Cc1cc(C)c(cc1C)OC)NC(=O)c1ccccc1C(F)(F)F
• InChI: InChI=1S/C24H27F3N2O4/c1-14-10-21(32-3)15(2)9-16(14)12-29-13-17(11-20(29)23(31)33-4)28-22(30)18-7-5-6-8-19(18)24(25,26)27/h5-10,17,20H,11-13H2,1-4H3,(H,28,30)/t17-,20-/m0/s1
• InChIKey: CIFAWTGFNHPWRU-PXNSSMCTSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S,4S)-1-[(4-methoxy-2,5-dimethylphenyl)methyl]-4-[2-(trifluoromethyl)benzamido]pyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S,4S)-1-[(4-methoxy-2,5-dimethylphenyl)methyl]-4-[2-(trifluoromethyl)benzamido]pyrrolidine-2-carboxylate
• 别名: methyl (4S)-1-(4-methoxy-2,5-dimethylbenzyl)-4-{[2-(trifluoromethyl)benzoyl]amino}-L-prolinate

理论计算性质

JChem

• Acid pKa: 14.2561245
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.8148513
• LogD (pH = 7.4): 4.3097944
• Log P: 4.3217354
• 摩尔折射率: 118.3497 cm^3
• 极化性: 44.330486 Å^3
• 极化表面积: 67.87 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: 1
• Log P: 3.86
• LOG S: -5.79
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 5