1-{2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl}-6-methyl-4-(trifluoromethyl)-1,2-dihydropyridin-2-one

• ChemBase编号: 547447
• 分子式: C15H19F3N2O3
• 平均质量: 332.3181696
• 单一同位素质量: 332.13477714
• SMILES: n1(c(=O)cc(C(F)(F)F)cc1C)CC(=O)N1C[C@@H](O[C@@H](C1)C)C
• Canonical SMILES: C[C@@H]1O[C@H](C)CN(C1)C(=O)Cn1c(C)cc(cc1=O)C(F)(F)F
• InChI: InChI=1S/C15H19F3N2O3/c1-9-4-12(15(16,17)18)5-13(21)20(9)8-14(22)19-6-10(2)23-11(3)7-19/h4-5,10-11H,6-8H2,1-3H3/t10-,11+
• InChIKey: WOQZDLCHRBNJDL-PHIMTYICSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl}-6-methyl-4-(trifluoromethyl)-1,2-dihydropyridin-2-one
• IUPAC传统名: 1-{2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl}-6-methyl-4-(trifluoromethyl)pyridin-2-one
• 别名: 1-{2-[(2R*,6S*)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl}-6-methyl-4-(trifluoromethyl)pyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 16.23435
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.7834415
• LogD (pH = 7.4): 0.7834415
• Log P: 0.7834415
• 摩尔折射率: 79.5879 cm^3
• 极化性: 28.961258 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.35
• LOG S: -3.63
• 极化表面积: 51.54 Å^2
• 可自由旋转的化学键: 3