(S,S)-(+)-α-[(2,3-dimethoxyphenyl)-[1-[2-(4-fluorophenyl)ethyl]-4-piperidinyl]methyl]-α-methoxybenzene acetate | 139290-76-9

• 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: (S,S)-(+)-α-[(2,3-dimethoxyphenyl)-[1-[2-(4-fluorophenyl)ethyl]-4-piperidinyl]methyl]-α-methoxybenzene acetate
• CAS: 139290-76-9
• 化学式: C₃₁H₃₆FNO₅
• 分子量: 521.629
• InChiKey: MLGJCRUIHCTYIM-VMPREFPWSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  5.77
• 重原子数：
  38.0
• 可旋转键数：
  11.0
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.39
• 拓扑面积：
  57.23
• 氢给体数：
  0.0
• 氢受体数：
  6.0

反应信息

• 作为反应物：
  描述：

  (S,S)-(+)-α-[(2,3-dimethoxyphenyl)-[1-[2-(4-fluorophenyl)ethyl]-4-piperidinyl]methyl]-α-methoxybenzene acetate 在 水 、 potassium carbonate 作用下， 反应 21.0h， 生成 (S)-(2,3-二甲氧基苯基){1-[2-(4-氟苯基)乙基]-4-哌啶基}甲醇
  参考文献：
  名称：

  An efficient synthesis of the precursors of [11C]MDL 100907 labeled in two specific positions

  摘要：

  An efficient, integrated route for the synthesis of two precursors of [C-11]MDL 100907 labeled in the 2'- or 3'-methoxy position is reported. The synthesis involved a one-pot, two-step process to transform the intermediate esters to ketones and subsequent resolution of the racemic alcohols to their respective enantiomers. The resolved, enantiomerically pure phenol precursors were reacted with high specific activity [C-11]methyl iodide to produce [C-11]MDL 100907 labeled in two specific positions.

  DOI：

  10.1002/(sici)1099-1344(199910)42:10<949::aid-jlcr253>3.0.co;2-s
• 作为产物：
  描述：

  2,3-dimethoxyphenyl-[1-[2-(4-fluorophenyl)ethyl]-4-piperidinyl]methanone hydrochloride 在 4-二甲氨基吡啶 、 sodium tetrahydroborate 、 N,N'-二环己基碳二亚胺 作用下， 以 甲醇 、 氯仿 为溶剂， 反应 27.0h， 生成 (S,S)-(+)-α-[(2,3-dimethoxyphenyl)-[1-[2-(4-fluorophenyl)ethyl]-4-piperidinyl]methyl]-α-methoxybenzene acetate
  参考文献：
  名称：

  An efficient synthesis of the precursors of [11C]MDL 100907 labeled in two specific positions

  摘要：

  An efficient, integrated route for the synthesis of two precursors of [C-11]MDL 100907 labeled in the 2'- or 3'-methoxy position is reported. The synthesis involved a one-pot, two-step process to transform the intermediate esters to ketones and subsequent resolution of the racemic alcohols to their respective enantiomers. The resolved, enantiomerically pure phenol precursors were reacted with high specific activity [C-11]methyl iodide to produce [C-11]MDL 100907 labeled in two specific positions.

  DOI：

  10.1002/(sici)1099-1344(199910)42:10<949::aid-jlcr253>3.0.co;2-s