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

• ChemBase编号: 608907
• 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)NCc1cc(C(F)(F)F)ccc1)Cc1c(c(OC)ccc1)OC
• Canonical SMILES: COc1c(cccc1OC)CN1C[C@@H](C[C@H]1C(=O)NC(C)C)NCc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C25H32F3N3O3/c1-16(2)30-24(32)21-12-20(29-13-17-7-5-9-19(11-17)25(26,27)28)15-31(21)14-18-8-6-10-22(33-3)23(18)34-4/h5-11,16,20-21,29H,12-15H2,1-4H3,(H,30,32)/t20-,21+/m1/s1
• InChIKey: CYHAREQDBOHEHW-RTWAWAEBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.391806
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.5595345
• LogD (pH = 7.4): 1.9717748
• Log P: 3.665476
• 摩尔折射率: 125.1206 cm^3
• 极化性: 47.888813 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: -4.22
• 极化表面积: 62.83 Å^2
• 可自由旋转的化学键: 6