3-[3-Hydroxy-2-(hydroxymethyl)-4-oxopyridin-1-yl]propyl benzoate

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 英文名称: 3-[3-Hydroxy-2-(hydroxymethyl)-4-oxopyridin-1-yl]propyl benzoate
• 化学式: C₁₆H₁₇NO₅
• 分子量: 303.31
• InChiKey: PLUOMCXLPRYSQV-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.7
• 重原子数：
  22
• 可旋转键数：
  7
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.25
• 拓扑面积：
  87.1
• 氢给体数：
  2
• 氢受体数：
  6

文献信息

• Novel orally active iron (III) chelators
  申请人：BTG International Limited.

  公开号：US20020068758A1

  公开（公告）日：2002-06-06

  A novel 3-hydroxypyridinone compound of formula I is provided 1 wherein R is hydrogen or a group that is removed by metabolism in vivo to provide the free hydroxy compound, R 1 is an aliphatic hydrocarbon group or an aliphatic hydrocarbon group substituted by a hydroxy group or a carboxylic acid ester, sulpho acid ester or a C 1-6 alkoxy, C 6 -aryloxy or C 7-10 aralkoxy ether thereof, R 3 is selected from hydrogen and C 1-6 alkyl; and R 4 is selected from hydrogen, C 1-6 alkyl and a group as described for R 2 ; characterized in that R 2 is selected from groups (i) —CONH—R 5 (ii) —CH 2 NHCO—R 5 (iii) —SO 2 NH—R 5 (iv) —CH 2 NHSO 2 —R 5 (v) —CR 6 R 6 OR 7 (viii) —CONHCOR 5 wherein R 5 is selected from hydrogen and optionally hydroxy, alkoxy, or aralkoxy substituted C 1-13 alkyl, aryl and C 7-13 aralkyl, R 6 is independently selected from hydrogen, C 1-13 alkyl, aryl and C 7-13 aralkyl, and R 7 is selected from hydrogen, C 1-13 alkyl, aryl and C 7-13 aralkyl or a pharmaceutically acceptable salt of any such compound with the proviso that when R 7 is hydrogen, R 6 is not selected from aryl and with the proviso that the compound is not 1-ethyl-2-(1′-hydroxyethyl)-3-hydroxypyridin-4-one.

  提供了一种新的3-羟基吡啶酮化合物，其化学式为I，其中R为氢或代谢在体内提供自由羟基化合物的基团，R1为脂肪族烃基或被羟基基团或羧酸酯、磺酸酯或其C1-6烷氧基、C6-芳氧基或C7-10芳基烷氧基所取代的脂肪族烃基，R3选自氢和C1-6烷基；R4选自氢、C1-6烷基和如R2所述的基团，其中R2选自以下基团：(i) —CONH—R5(ii) —CH2NHCO—R5(iii) —SO2NH—R5(iv) —CH2NHSO2—R5(v) —CR6R6OR7(viii) —CONHCOR5，其中R5选自氢和可选的羟基、烷氧基或芳基烷氧基取代的C1-13烷基、芳基和C7-13芳基烷基，R6独立选自氢、C1-13烷基、芳基和C7-13芳基烷基，R7选自氢、C1-13烷基、芳基和C7-13芳基烷基，或任何这种化合物的药学上可接受的盐，但是当R7为氢时，R6不选自芳基，并且该化合物不是1-乙基-2-(1'-羟乙基)-3-羟基吡啶-4-酮。