1-{2-[(3R)-3-hydroxy-3,4,4-trimethylpyrrolidin-1-yl]-2-oxoethyl}-5-(trifluoromethyl)-1,2-dihydropyridin-2-one

• ChemBase编号: 532488
• 分子式: C15H19F3N2O3
• 平均质量: 332.3181696
• 单一同位素质量: 332.13477714
• SMILES: c1(C(F)(F)F)cn(c(=O)cc1)CC(=O)N1CC([C@](C1)(O)C)(C)C
• Canonical SMILES: O=C(N1C[C@](C(C1)(C)C)(C)O)Cn1cc(ccc1=O)C(F)(F)F
• InChI: InChI=1S/C15H19F3N2O3/c1-13(2)8-20(9-14(13,3)23)12(22)7-19-6-10(15(16,17)18)4-5-11(19)21/h4-6,23H,7-9H2,1-3H3/t14-/m0/s1
• InChIKey: MNYDBGFSFURRBI-AWEZNQCLSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[(3R)-3-hydroxy-3,4,4-trimethylpyrrolidin-1-yl]-2-oxoethyl}-5-(trifluoromethyl)-1,2-dihydropyridin-2-one
• IUPAC传统名: 1-{2-[(3R)-3-hydroxy-3,4,4-trimethylpyrrolidin-1-yl]-2-oxoethyl}-5-(trifluoromethyl)pyridin-2-one
• 别名: 1-{2-[(3R)-3-hydroxy-3,4,4-trimethyl-1-pyrrolidinyl]-2-oxoethyl}-5-(trifluoromethyl)-2(1H)-pyridinone

理论计算性质

JChem

• LogD (pH = 7.4): 0.47707075
• Log P: 0.4770708
• 摩尔折射率: 78.1131 cm^3
• 极化性: 28.896029 Å^3
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 14.15457
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.4770708

Provided by Chembridge

• Log P: 1.3
• LOG S: -2.73
• 极化表面积: 62.54 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 3
• 质子供体: 1