methyl (2S,4S)-4-(3,5-dimethoxybenzamido)-1-{[2-(trifluoromethyl)phenyl]methyl}pyrrolidine-2-carboxylate

• ChemBase编号: 468896
• 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)c2cc(cc(c2)OC)OC)C1)Cc1c(C(F)(F)F)cccc1
• Canonical SMILES: COC(=O)[C@@H]1C[C@@H](CN1Cc1ccccc1C(F)(F)F)NC(=O)c1cc(OC)cc(c1)OC
• InChI: InChI=1S/C23H25F3N2O5/c1-31-17-8-15(9-18(11-17)32-2)21(29)27-16-10-20(22(30)33-3)28(13-16)12-14-6-4-5-7-19(14)23(24,25)26/h4-9,11,16,20H,10,12-13H2,1-3H3,(H,27,29)/t16-,20-/m0/s1
• InChIKey: XNQIJNKPBIHZAT-JXFKEZNVSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S,4S)-4-(3,5-dimethoxybenzamido)-1-{[2-(trifluoromethyl)phenyl]methyl}pyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S,4S)-4-(3,5-dimethoxybenzamido)-1-{[2-(trifluoromethyl)phenyl]methyl}pyrrolidine-2-carboxylate
• 别名: methyl (4S)-4-[(3,5-dimethoxybenzoyl)amino]-1-[2-(trifluoromethyl)benzyl]-L-prolinate

理论计算性质

JChem

• Acid pKa: 14.304153
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.026648
• LogD (pH = 7.4): 3.1356387
• Log P: 3.1372213
• 摩尔折射率: 114.7305 cm^3
• 极化性: 43.386127 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: 4.08
• LOG S: -4.67
• 极化表面积: 77.1 Å^2
• 可自由旋转的化学键: 5