(2S,4S)-1-[(2,3-dimethoxyphenyl)methyl]-N-(propan-2-yl)-4-({[2-(trifluoromethyl)phenyl]methyl}amino)pyrrolidine-2-carboxamide

• ChemBase编号: 661613
• 分子式: C25H32F3N3O3
• 平均质量: 479.5350896
• 单一同位素质量: 479.23957656
• SMILES: N1([C@H](C(=O)NC(C)C)C[C@@H](C1)NCc1c(C(F)(F)F)cccc1)Cc1c(c(OC)ccc1)OC
• Canonical SMILES: COc1c(cccc1OC)CN1C[C@H](C[C@H]1C(=O)NC(C)C)NCc1ccccc1C(F)(F)F
• InChI: InChI=1S/C25H32F3N3O3/c1-16(2)30-24(32)21-12-19(29-13-17-8-5-6-10-20(17)25(26,27)28)15-31(21)14-18-9-7-11-22(33-3)23(18)34-4/h5-11,16,19,21,29H,12-15H2,1-4H3,(H,30,32)/t19-,21-/m0/s1
• InChIKey: HHEXXIZLNNIXTJ-FPOVZHCZSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-1-[(2,3-dimethoxyphenyl)methyl]-N-(propan-2-yl)-4-({[2-(trifluoromethyl)phenyl]methyl}amino)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-1-[(2,3-dimethoxyphenyl)methyl]-N-isopropyl-4-({[2-(trifluoromethyl)phenyl]methyl}amino)pyrrolidine-2-carboxamide
• 别名: (4S)-1-(2,3-dimethoxybenzyl)-N-isopropyl-4-{[2-(trifluoromethyl)benzyl]amino}-L-prolinamide

理论计算性质

JChem

• Acid pKa: 13.901361
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.5769353
• LogD (pH = 7.4): 2.0188055
• Log P: 3.665476
• 摩尔折射率: 125.1206 cm^3
• 极化性: 47.88882 Å^3
• 极化表面积: 62.83 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 4.12
• LOG S: -3.41
• 极化表面积: 62.83 Å^2
• 可自由旋转的化学键: 6