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

• ChemBase编号: 499724
• 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(cc(cc2)OC)OC)C1)Cc1cc(C(F)(F)F)ccc1
• Canonical SMILES: COC(=O)[C@@H]1C[C@@H](CN1Cc1cccc(c1)C(F)(F)F)NC(=O)c1ccc(cc1OC)OC
• InChI: InChI=1S/C23H25F3N2O5/c1-31-17-7-8-18(20(11-17)32-2)21(29)27-16-10-19(22(30)33-3)28(13-16)12-14-5-4-6-15(9-14)23(24,25)26/h4-9,11,16,19H,10,12-13H2,1-3H3,(H,27,29)/t16-,19-/m0/s1
• InChIKey: NCUDAFMBYMPNPS-LPHOPBHVSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.334516
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.062989
• LogD (pH = 7.4): 3.1362033
• Log P: 3.1372213
• 摩尔折射率: 114.7305 cm^3
• 极化性: 43.38747 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: 4.01
• LOG S: -4.97
• 极化表面积: 77.1 Å^2
• 可自由旋转的化学键: 5