methanesulfonic acid 5-(2-{tert-butoxycarbonyl-[6-(4-phenyl-butoxy)-hexyl]-amino}-1-hydroxy-ethyl)-2-(di-tert-butoxy-phosphoryloxy)-benzyl ester | 917480-09-2

• 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: methanesulfonic acid 5-(2-{tert-butoxycarbonyl-[6-(4-phenyl-butoxy)-hexyl]-amino}-1-hydroxy-ethyl)-2-(di-tert-butoxy-phosphoryloxy)-benzyl ester
• 英文别名: methanesulfonic acid 5-[2-{tert-butoxycarbonyl-[6-(4-phenylbutoxy)hexyl]amino]-1-hydroxyethyl)-2-(di-tert-butoxy-phosphoryloxy)benzyl ester；methanesulfonic acid 5-[2-[tert-butoxycarbonyl-[6-(4-phenylbutoxy)hexyl]amino]-1-hydroxyethyl]-2-(di-tert-butylphosphoryloxy)benzyl ester；[2-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxy]-5-[1-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonyl-[6-(4-phenylbutoxy)hexyl]amino]ethyl]phenyl]methyl methanesulfonate
• CAS: 917480-09-2
• 化学式: C₃₉H₆₄NO₁₁PS
• 分子量: 785.977
• InChiKey: DAMRGOHWFPFBFZ-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  6.5
• 重原子数：
  53
• 可旋转键数：
  26
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.67
• 拓扑面积：
  156
• 氢给体数：
  1
• 氢受体数：
  11

反应信息

• 作为反应物：
  描述：

  methanesulfonic acid 5-(2-{tert-butoxycarbonyl-[6-(4-phenyl-butoxy)-hexyl]-amino}-1-hydroxy-ethyl)-2-(di-tert-butoxy-phosphoryloxy)-benzyl ester 、 4-[(2R)-2-(3-环戊基氧基-4-甲氧基苯基)-2-苯基乙基]吡啶 在 sodium iodide 作用下， 以 乙腈 为溶剂， 反应 20.0h， 生成
  参考文献：
  名称：

  WO2008/76265

  摘要：

  公开号：
• 作为产物：
  描述：

  [2-[4-(di-tert-butoxyphosphoryloxy)-3-hydroxymethylphenyl]-2-hydroxyethyl][6-(4-phenylbutoxy)hexyl]carbamic acid tert-butyl ester 、 甲基磺酰氯 在 1,2,2,6,6-五甲基哌啶 作用下， 以 二氯甲烷 、 乙酸乙酯 为溶剂， 反应 0.25h， 生成 methanesulfonic acid 5-(2-{tert-butoxycarbonyl-[6-(4-phenyl-butoxy)-hexyl]-amino}-1-hydroxy-ethyl)-2-(di-tert-butoxy-phosphoryloxy)-benzyl ester
  参考文献：
  名称：

  CORTICOSTEROID LINKED BETA-AGONIST COMPOUNDS FOR USE IN THERAPY

  摘要：

  新的化学实体包括皮质类固醇和磷酸化的β-激动剂，用于治疗以及包含这些化学实体的组合物和制备它们的方法。

  公开号：

  US20090318396A1

文献信息

• Monophosphates as Mutual Prodrugs of Anti-Inflammatory Signal Transduction Modulators (AISTM's) and Beta-Agonists for the Treatment of Pulmonary Inflammation and Bronchoconstriction
  申请人：Baker William

  公开号：US20100098641A1

  公开（公告）日：2010-04-22

  A mutual prodrug of an AISTM and a β-agonist in formulation for delivery by aerosolization to inhibit pulmonary inflammation and bronchoconstriction is described. The mutual prodrug is preferably formulated in a small volume solution (10-500 μL) dissolved in a quarter normal saline having pH between about 5.0 and 7.0 for the treatment of respiratory tract inflammation and bronchoconstriction by an aerosol having mass median average diameter predominantly between about 1 to 5μ, produced by nebulization or by dry powder inhaler.

  描述了一种AISTM和β-激动剂的相互前药，用喷雾剂递送以抑制肺部炎症和支气管收缩。最好将相互前药制成小体积溶液（10-500μL），溶于pH在约5.0至7.0之间的四分之一正常盐水中，通过雾化或干粉吸入器产生主要在1至5μ之间的质量中位数平均直径的气溶胶，用于治疗呼吸道炎症和支气管收缩。
• Monophosphates as Mutual Prodrugs of Muscarinic Receptor Antagonists and Beta-Agonists for the Treatment of COPD And Chronic Bronchitis
  申请人：Baker William

  公开号：US20100112061A1

  公开（公告）日：2010-05-06

  A mutual prodrug of a MRA and a (β-agonist for formulation for delivery by aerosolization to inhibit pulmonary bronchoconstriction is described. The mutual prodrug is preferably formulated in a small volume solution (10-500 μL) dissolved in a quarter normal saline having pH between 5.0 and 7.0 for the treatment of respiratory tract bronchoconstriction by an aerosol having mass median average diameter predominantly between 1 to 5μ, produced by nebulization or by dry powder inhaler.

  一种互补的MRA和β-激动剂的共同前药，用于制备气雾剂以抑制肺部支气管收缩。该共同前药最好在小容积溶液中（10-500μL）中制备，溶于四分之一的生理盐水，pH在5.0至7.0之间，用于治疗呼吸道支气管收缩，通过喷雾或干粉吸入器产生的质量中位数平均直径主要在1至5μ之间的气雾剂。
• Substituted Phenylphosphates as Mutual Prodrugs of Steroids and ß-Agonists for the Treatment of Title Pulmonary Inflammation and Bronchoconstriction
  申请人：Baker William

  公开号：US20100209508A1

  公开（公告）日：2010-08-19

  A mutual prodrug of a corticosteroid and a substituted phenylphosphate (β-agonist derivative) for formulation for delivery by aerosolization to inhibit pulmonary inflammation and bronchoconstriction is described. The mutual prodrug is preferably formulated in a small volume solution (10-500 μL) dissolved in a quarter normal saline having pH between 5.0 and 7.0 for the treatment of respiratory tract inflammation and bronchoconstriction by an aerosol having mass median average diameter predominantly between 1 to 5μ, produced by nebulization or by dry powder inhaler.

  本文描述了一种皮质类固醇和取代苯基磷酸酯（β-激动剂衍生物）的相互前药，用于制剂通过气溶胶化途径送达，以抑制肺部炎症和支气管收缩。该相互前药最好以小体积溶液（10-500μL）的形式制剂，溶于pH在5.0至7.0之间的四分之一的生理盐水中，通过雾化或干粉吸入器产生主要介于1至5μ之间的质量平均直径的气溶胶治疗呼吸道炎症和支气管收缩。
• WO2008/76269
  申请人：——

  公开号：——

  公开（公告）日：——
• WO2006/138212
  申请人：——

  公开号：——

  公开（公告）日：——