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

• ChemBase编号: 695689
• 分子式: C14H16ClF3N2O4
• 平均质量: 368.7360496
• 单一同位素质量: 368.07506934
• SMILES: c1(cn(c(=O)c(c1)Cl)CC(=O)N1C[C@@H]([C@@](CC1)(O)C)O)C(F)(F)F
• Canonical SMILES: O=C(N1CC[C@@]([C@H](C1)O)(C)O)Cn1cc(cc(c1=O)Cl)C(F)(F)F
• InChI: InChI=1S/C14H16ClF3N2O4/c1-13(24)2-3-19(6-10(13)21)11(22)7-20-5-8(14(16,17)18)4-9(15)12(20)23/h4-5,10,21,24H,2-3,6-7H2,1H3/t10-,13+/m0/s1
• InChIKey: KJKXSELVZBDNNL-GXFFZTMASA-N

名称和登记号

名称

• IUPAC标准名: 3-chloro-1-{2-[(3S,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]-2-oxoethyl}-5-(trifluoromethyl)-1,2-dihydropyridin-2-one
• IUPAC传统名: 3-chloro-1-{2-[(3S,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]-2-oxoethyl}-5-(trifluoromethyl)pyridin-2-one
• 别名: 3-chloro-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: 13.465792
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.46415362
• LogD (pH = 7.4): -0.46415398
• Log P: -0.46415362
• 摩尔折射率: 80.1076 cm^3
• 极化性: 29.779375 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: 0.88
• LOG S: -2.64
• 极化表面积: 82.77 Å^2
• 可自由旋转的化学键: 3