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

• ChemBase编号: 432024
• 分子式: C23H25F3N2O5
• 平均质量: 466.4502096
• 单一同位素质量: 466.17155657
• SMILES: N1([C@H](C(=O)OC)C[C@H](NC(=O)c2c(C(F)(F)F)cccc2)C1)Cc1c(ccc(c1)OC)OC
• Canonical SMILES: COC(=O)[C@@H]1C[C@@H](CN1Cc1cc(OC)ccc1OC)NC(=O)c1ccccc1C(F)(F)F
• InChI: InChI=1S/C23H25F3N2O5/c1-31-16-8-9-20(32-2)14(10-16)12-28-13-15(11-19(28)22(30)33-3)27-21(29)17-6-4-5-7-18(17)23(24,25)26/h4-10,15,19H,11-13H2,1-3H3,(H,27,29)/t15-,19-/m0/s1
• InChIKey: VAWZQDSFZDDOOY-KXBFYZLASA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.2561245
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.0153348
• LogD (pH = 7.4): 3.1354532
• Log P: 3.1372213
• 摩尔折射率: 114.7305 cm^3
• 极化性: 43.385868 Å^3
• 极化表面积: 77.1 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: 6
• 质子供体: 1
• Log P: 3.01
• LOG S: -4.81
• 极化表面积: 77.1 Å^2
• 可自由旋转的化学键: 5