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

• ChemBase编号: 718648
• 分子式: C19H28F3N3O
• 平均质量: 371.4403296
• 单一同位素质量: 371.21844719
• SMILES: N1([C@H](C(=O)NC(C)C)C[C@H](C1)NCc1c(C(F)(F)F)cccc1)C(C)C
• Canonical SMILES: CC(NC(=O)[C@@H]1C[C@H](CN1C(C)C)NCc1ccccc1C(F)(F)F)C
• InChI: InChI=1S/C19H28F3N3O/c1-12(2)24-18(26)17-9-15(11-25(17)13(3)4)23-10-14-7-5-6-8-16(14)19(20,21)22/h5-8,12-13,15,17,23H,9-11H2,1-4H3,(H,24,26)/t15-,17+/m1/s1
• InChIKey: GCYWEHMVSBIUPX-WBVHZDCISA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.05381
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.28439453
• LogD (pH = 7.4): 1.3652872
• Log P: 3.0297284
• 摩尔折射率: 96.749 cm^3
• 极化性: 36.93938 Å^3
• 极化表面积: 44.37 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.55
• LOG S: -2.8
• 极化表面积: 44.37 Å^2
• 可自由旋转的化学键: 4