ethyl 1-(2-hydroxypropan-2-yl)-4-methylcyclohex-3-enecarboxylate | 849722-29-8

• 分子结构分类: 有机化合物 - 脂质和类脂质分子 - 脂肪酰基
• 英文名称: ethyl 1-(2-hydroxypropan-2-yl)-4-methylcyclohex-3-enecarboxylate
• 英文别名: Ethyl 1-(2-hydroxypropan-2-yl)-4-methylcyclohex-3-ene-1-carboxylate；ethyl 1-(2-hydroxypropan-2-yl)-4-methylcyclohex-3-ene-1-carboxylate
• CAS: 849722-29-8
• 化学式: C₁₃H₂₂O₃
• 分子量: 226.316
• InChiKey: RQYKXYCKNBGELG-UHFFFAOYSA-N

物化性质

• 沸点：
  291.8±28.0 °C(Predicted)
• 密度：
  1.040±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  2.44
• 重原子数：
  16.0
• 可旋转键数：
  3.0
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.77
• 拓扑面积：
  46.53
• 氢给体数：
  1.0
• 氢受体数：
  3.0

反应信息

• 作为反应物：
  描述：

  ethyl 1-(2-hydroxypropan-2-yl)-4-methylcyclohex-3-enecarboxylate 在 lithium aluminium tetrahydride 、 对甲苯磺酸 作用下， 以 四氢呋喃 、 1,2-二氯乙烷 为溶剂， 生成
  参考文献：
  名称：

  Structure–activity relationships and sub-type selectivity in an oxabicyclic estrogen receptor α/β agonist scaffold

  摘要：

  An oxabicyclic template for estrogen receptor alpha and beta agonists has been identified which can be tuned to provide moderate levels of selectivity for either receptor sub-type. Structure-activity relationships within this phenol-substituted oxabicyclo[3.3.1]nonene series are described. Select compounds from the present series showed activity in vivo after oral dosing in rodent models of uterine proliferation. (c) 2005 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2004.12.077
• 作为产物：
  描述：

  甲撑丙二酸二乙酯 以 苯 为溶剂， 生成 ethyl 1-(2-hydroxypropan-2-yl)-4-methylcyclohex-3-enecarboxylate
  参考文献：
  名称：

  Structure–activity relationships and sub-type selectivity in an oxabicyclic estrogen receptor α/β agonist scaffold

  摘要：

  An oxabicyclic template for estrogen receptor alpha and beta agonists has been identified which can be tuned to provide moderate levels of selectivity for either receptor sub-type. Structure-activity relationships within this phenol-substituted oxabicyclo[3.3.1]nonene series are described. Select compounds from the present series showed activity in vivo after oral dosing in rodent models of uterine proliferation. (c) 2005 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2004.12.077

文献信息

• [EN] COMPOUNDS FOR SELECTIVE BINDING TO ESTROGEN RECEPTORS ALPHA/BETA RELATIVE TO GPER/GPR30<br/>[FR] COMPOSÉS POUR LA LIAISON SÉLECTIVE À DES RÉCEPTEURS ALPHA/BÊTA DES ŒSTROGÈNES PAR RAPPORT À GPER/GPR30
  申请人：UNM RAINFOREST INNOVATIONS

  公开号：WO2021041107A1

  公开（公告）日：2021-03-04

  The current invention is in the field of molecular biology/pharmacology and provides novel 3-oxabicyclo [3.3.1] nonene compounds and derivatives that modulate the effects of the classical estrogen receptors alpha and beta (ERalpha and ERbeta) with little to no biological or physiological effects on the G protein-coupled estrogen receptor GPER (also known as GPR30). These compounds may function as agonists and/or antagonists of one or more of the disclosed classical estrogen receptors.

  当前的发明属于分子生物学/药理学领域，提供了一种新颖的3-氧杂双环[3.3.1]壬烯化合物及其衍生物，能够调节经典雌激素受体α和β（ERα和ERβ）的效应，对G蛋白偶联雌激素受体GPER（也称为GPR30）几乎没有生物学或生理效应。这些化合物可能作为所披露的一个或多个经典雌激素受体的激动剂和/或拮抗剂。