methyl (2S,4R)-4-[3-(3,5-dimethyl-1H-pyrazol-1-yl)benzamido]-1-{[2-(trifluoromethyl)phenyl]methyl}pyrrolidine-2-carboxylate

• ChemBase编号: 582464
• 分子式: C26H27F3N4O3
• 平均质量: 500.5127896
• 单一同位素质量: 500.2035254
• SMILES: n1(nc(cc1C)C)c1cc(C(=O)N[C@@H]2C[C@H](N(Cc3c(C(F)(F)F)cccc3)C2)C(=O)OC)ccc1
• Canonical SMILES: COC(=O)[C@@H]1C[C@H](CN1Cc1ccccc1C(F)(F)F)NC(=O)c1cccc(c1)n1nc(cc1C)C
• InChI: InChI=1S/C26H27F3N4O3/c1-16-11-17(2)33(31-16)21-9-6-8-18(12-21)24(34)30-20-13-23(25(35)36-3)32(15-20)14-19-7-4-5-10-22(19)26(27,28)29/h4-12,20,23H,13-15H2,1-3H3,(H,30,34)/t20-,23+/m1/s1
• InChIKey: AFIGTLHOAQDBIB-OFNKIYASSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S,4R)-4-[3-(3,5-dimethyl-1H-pyrazol-1-yl)benzamido]-1-{[2-(trifluoromethyl)phenyl]methyl}pyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S,4R)-4-[3-(3,5-dimethylpyrazol-1-yl)benzamido]-1-{[2-(trifluoromethyl)phenyl]methyl}pyrrolidine-2-carboxylate
• 别名: methyl (4R)-4-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)benzoyl]amino}-1-[2-(trifluoromethyl)benzyl]-L-prolinate

理论计算性质

JChem

• Acid pKa: 15.246561
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.7446687
• LogD (pH = 7.4): 3.867505
• Log P: 3.8693137
• 摩尔折射率: 129.907 cm^3
• 极化性: 48.82601 Å^3
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 4.92
• LOG S: -6.62
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 6