methyl 4-(2-{2-[(1E)-4,4-dimethyl-3-oxooct-1-enyl]-5-oxo-pyrrolidin-1-yl}ethyl)benzoate | 1013326-73-2

• 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: methyl 4-(2-{2-[(1E)-4,4-dimethyl-3-oxooct-1-enyl]-5-oxo-pyrrolidin-1-yl}ethyl)benzoate
• CAS: 1013326-73-2
• 化学式: C₂₄H₃₃NO₄
• 分子量: 399.53
• InChiKey: GRGGXBLDTCWYNP-RPAADVPWSA-N

物化性质

• 沸点：
  564.6±50.0 °C(predicted)
• 密度：
  1.106±0.06 g/cm3(Temp: 20 °C; Press: 760 Torr)(predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  4.35
• 重原子数：
  29.0
• 可旋转键数：
  10.0
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.54
• 拓扑面积：
  63.68
• 氢给体数：
  0.0
• 氢受体数：
  4.0

反应信息

• 作为反应物：
  描述：

  methyl 4-(2-{2-[(1E)-4,4-dimethyl-3-oxooct-1-enyl]-5-oxo-pyrrolidin-1-yl}ethyl)benzoate 在 sodium tetrahydroborate 、 cerium(III) chloride 作用下， 以 甲醇 、 水 为溶剂， 生成
  参考文献：
  名称：

  Synthesis and evaluation of a γ-lactam as a highly selective EP2 and EP4 receptor agonist

  摘要：

  gamma-Lactam analogs (2) of EP4 receptor agonists were identified by substitution of the pyrazolidinone ring (1) with a pyrrolidinone ring. Several compounds (such as 2a, 2h) with high potency, selectivity and acceptable PK profiles were discovered. These were assessed in animal models of ovulation induction and bronchoconstriction. (c) 2007 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2007.11.020
• 作为产物：
  描述：

  二甲基(3,3-二甲基-2-氧代庚基)膦酸酯 、 (R)-methyl 4-(2-(2-formyl-5-oxopyrrolidin-1-yl)ethyl)benzoate 在 sodium hydride 作用下， 以 四氢呋喃 为溶剂， 以90%的产率得到methyl 4-(2-{2-[(1E)-4,4-dimethyl-3-oxooct-1-enyl]-5-oxo-pyrrolidin-1-yl}ethyl)benzoate
  参考文献：
  名称：

  Synthesis and evaluation of a γ-lactam as a highly selective EP2 and EP4 receptor agonist

  摘要：

  gamma-Lactam analogs (2) of EP4 receptor agonists were identified by substitution of the pyrazolidinone ring (1) with a pyrrolidinone ring. Several compounds (such as 2a, 2h) with high potency, selectivity and acceptable PK profiles were discovered. These were assessed in animal models of ovulation induction and bronchoconstriction. (c) 2007 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2007.11.020

文献信息

• [EN] GAMMA LACTAMS AS PROSTAGLANDIN AGONISTS AND USE THEREOF<br/>[FR] GAMMA LACTAMES UTILISES EN TANT QU'AGONISTES DE LA PROSTAGLANDINE ET LEUR UTILISATION
  申请人：——

  公开号：WO2003103604A3

  公开（公告）日：2004-02-12