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

• ChemBase编号: 701804
• 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)NCc1cc(C(F)(F)F)ccc1)Cc1c(c(OC)ccc1)OC
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@H](CN1Cc1cccc(c1OC)OC)NCc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C24H30F3N3O3/c1-4-28-23(31)20-12-19(29-13-16-7-5-9-18(11-16)24(25,26)27)15-30(20)14-17-8-6-10-21(32-2)22(17)33-3/h5-11,19-20,29H,4,12-15H2,1-3H3,(H,28,31)/t19-,20+/m1/s1
• InChIKey: MFKWONVANAWGQD-UXHICEINSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.459702
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.14658383
• LogD (pH = 7.4): 1.5554057
• 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