[(1S,2R)-1-(Dimethoxy-phosphoryloxymethyl)-2-(4-dodecyl-phenyl)-2-hydroxy-ethyl]-carbamic acid tert-butyl ester | 709026-90-4

• 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: [(1S,2R)-1-(Dimethoxy-phosphoryloxymethyl)-2-(4-dodecyl-phenyl)-2-hydroxy-ethyl]-carbamic acid tert-butyl ester
• CAS: 709026-90-4
• 化学式: C₂₈H₅₀NO₇P
• 分子量: 543.681
• InChiKey: REBPIFRUIQXVRA-IZZNHLLZSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  7.49
• 重原子数：
  37.0
• 可旋转键数：
  19.0
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.75
• 拓扑面积：
  103.32
• 氢给体数：
  2.0
• 氢受体数：
  7.0

反应信息

• 作为反应物：
  描述：

  [(1S,2R)-1-(Dimethoxy-phosphoryloxymethyl)-2-(4-dodecyl-phenyl)-2-hydroxy-ethyl]-carbamic acid tert-butyl ester 在 三甲基溴硅烷 作用下， 以 二氯甲烷 为溶剂， 生成
  参考文献：
  名称：

  Syntheses of sphingosine-1-phosphate analogues and their interaction with EDG/S1P receptors

  摘要：

  Sphingosine-I-phosphate (SIP) is an important regulator of a wide variety of biological processes acting as an endogenous ligand to EDG/S1P receptors. In an effort to establish structure-activity relationship between EDG/S1P and ligands, we report herein homology modeling study of EDG-1/S1P(1), syntheses of S I P analogues, and cell based binding affinity study for EDG/S1P receptors. (C) 2004 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2004.03.001
• 作为产物：
  描述：

  3-反-溴碳-2,2'-二甲基氧酸酯 在 吡啶 、 正丁基锂 、 四溴化碳 、 二异丁基氢化铝 、 溶剂黄146 、 pyridinium chlorochromate 、 lithium chloride 作用下， 以 四氢呋喃 、 二氯甲烷 为溶剂， 生成 [(1S,2R)-1-(Dimethoxy-phosphoryloxymethyl)-2-(4-dodecyl-phenyl)-2-hydroxy-ethyl]-carbamic acid tert-butyl ester
  参考文献：
  名称：

  Syntheses of sphingosine-1-phosphate analogues and their interaction with EDG/S1P receptors

  摘要：

  Sphingosine-I-phosphate (SIP) is an important regulator of a wide variety of biological processes acting as an endogenous ligand to EDG/S1P receptors. In an effort to establish structure-activity relationship between EDG/S1P and ligands, we report herein homology modeling study of EDG-1/S1P(1), syntheses of S I P analogues, and cell based binding affinity study for EDG/S1P receptors. (C) 2004 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2004.03.001