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

• ChemBase编号: 829022
• 分子式: C28H30F3N3O
• 平均质量: 481.5525096
• 单一同位素质量: 481.23409726
• SMILES: N1([C@H](C(=O)NC)C[C@H](C1)NCc1ccc(C(F)(F)F)cc1)CC(c1ccccc1)c1ccccc1
• Canonical SMILES: CNC(=O)[C@@H]1C[C@H](CN1CC(c1ccccc1)c1ccccc1)NCc1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C28H30F3N3O/c1-32-27(35)26-16-24(33-17-20-12-14-23(15-13-20)28(29,30)31)18-34(26)19-25(21-8-4-2-5-9-21)22-10-6-3-7-11-22/h2-15,24-26,33H,16-19H2,1H3,(H,32,35)/t24-,26+/m1/s1
• InChIKey: CNEKYAGKWCGQES-RSXGOPAZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化表面积: 44.37 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true
• Acid pKa: 15.755791
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.381755
• LogD (pH = 7.4): 3.215529
• Log P: 4.9948735
• 摩尔折射率: 132.3484 cm^3
• 极化性: 50.442894 Å^3

Provided by Chembridge

• 极化表面积: 44.37 Å^2
• 可自由旋转的化学键: 8
• 质子受体: 3
• 质子供体: 2
• Log P: 5.41
• LOG S: -5.54