1-{2-[(3S,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]-2-oxoethyl}-5-(trifluoromethyl)-1,2-dihydropyridin-2-one

• ChemBase编号: 339202
• 分子式: C14H17F3N2O4
• 平均质量: 334.2909896
• 单一同位素质量: 334.11404169
• SMILES: c1(C(F)(F)F)cn(c(=O)cc1)CC(=O)N1C[C@@H]([C@@](CC1)(O)C)O
• Canonical SMILES: O=C(N1CC[C@@]([C@H](C1)O)(C)O)Cn1cc(ccc1=O)C(F)(F)F
• InChI: InChI=1S/C14H17F3N2O4/c1-13(23)4-5-18(7-10(13)20)12(22)8-19-6-9(14(15,16)17)2-3-11(19)21/h2-3,6,10,20,23H,4-5,7-8H2,1H3/t10-,13+/m0/s1
• InChIKey: XRYPTRYRWPKDTG-GXFFZTMASA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[(3S,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]-2-oxoethyl}-5-(trifluoromethyl)-1,2-dihydropyridin-2-one
• IUPAC传统名: 1-{2-[(3S,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]-2-oxoethyl}-5-(trifluoromethyl)pyridin-2-one
• 别名: 1-{2-[(3S*,4R*)-3,4-dihydroxy-4-methylpiperidin-1-yl]-2-oxoethyl}-5-(trifluoromethyl)pyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 13.465795
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.1249393
• LogD (pH = 7.4): -1.1249397
• Log P: -1.1249393
• 摩尔折射率: 75.3163 cm^3
• 极化性: 27.811008 Å^3
• 极化表面积: 81.08 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: 4
• 质子供体: 2
• Log P: 0.17
• LOG S: -3.09
• 极化表面积: 82.77 Å^2
• 可自由旋转的化学键: 3