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

• ChemBase编号: 729629
• 分子式: C23H27ClF3N3O
• 平均质量: 453.9281896
• 单一同位素质量: 453.17947484
• SMILES: N1([C@H](C(=O)NC(C)C)C[C@H](C1)NCc1cc(C(F)(F)F)ccc1)Cc1cc(Cl)ccc1
• Canonical SMILES: CC(NC(=O)[C@@H]1C[C@H](CN1Cc1cccc(c1)Cl)NCc1cccc(c1)C(F)(F)F)C
• InChI: InChI=1S/C23H27ClF3N3O/c1-15(2)29-22(31)21-11-20(14-30(21)13-17-6-4-8-19(24)10-17)28-12-16-5-3-7-18(9-16)23(25,26)27/h3-10,15,20-21,28H,11-14H2,1-2H3,(H,29,31)/t20-,21+/m1/s1
• InChIKey: FAFQIZHWPCFUDQ-RTWAWAEBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.970445
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.4805566
• LogD (pH = 7.4): 2.8912551
• Log P: 4.584863
• 摩尔折射率: 116.999 cm^3
• 极化性: 44.714428 Å^3
• 极化表面积: 44.37 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 5.17
• LOG S: -4.87
• 极化表面积: 44.37 Å^2
• 可自由旋转的化学键: 6