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

• ChemBase编号: 340241
• 分子式: C23H25F3N2O3
• 平均质量: 434.4514096
• 单一同位素质量: 434.18172733
• SMILES: N1([C@H](C(=O)OC)C[C@@H](NC(=O)c2ccc(C(F)(F)F)cc2)C1)Cc1c(cc(cc1)C)C
• Canonical SMILES: COC(=O)[C@@H]1C[C@H](CN1Cc1ccc(cc1C)C)NC(=O)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C23H25F3N2O3/c1-14-4-5-17(15(2)10-14)12-28-13-19(11-20(28)22(30)31-3)27-21(29)16-6-8-18(9-7-16)23(24,25)26/h4-10,19-20H,11-13H2,1-3H3,(H,27,29)/t19-,20+/m1/s1
• InChIKey: FWFAEBBDPSAJQK-UXHICEINSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.827651
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.7496147
• LogD (pH = 7.4): 4.4561286
• Log P: 4.4794064
• 摩尔折射率: 111.8865 cm^3
• 极化性: 41.77557 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 5.16
• LOG S: -6.09
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 5