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

• ChemBase编号: 766090
• 分子式: C24H30F3N3O3
• 平均质量: 465.5085096
• 单一同位素质量: 465.2239265
• SMILES: N1([C@H](C(=O)NCC)C[C@H](C1)NCc1ccc(C(F)(F)F)cc1)Cc1c(c(OC)ccc1)OC
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@H](CN1Cc1cccc(c1OC)OC)NCc1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C24H30F3N3O3/c1-4-28-23(31)20-12-19(29-13-16-8-10-18(11-9-16)24(25,26)27)15-30(20)14-17-6-5-7-21(32-2)22(17)33-3/h5-11,19-20,29H,4,12-15H2,1-3H3,(H,28,31)/t19-,20+/m1/s1
• InChIKey: MDLDEAGRDDUDSI-UXHICEINSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.282112
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.13421611
• LogD (pH = 7.4): 1.5187759
• Log P: 3.2489011
• 摩尔折射率: 120.7018 cm^3
• 极化性: 46.059467 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: 3.81
• LOG S: -3.92
• 极化表面积: 62.83 Å^2
• 可自由旋转的化学键: 6