[1-((R)-3-[2-(1-Hydroxy-1-methyl-ethyl)-phenyl]-1-{3-[(E)-2-(5,6,7,8-tetrahydro-quinolin-2-yl)-vinyl]-phenyl}-propylsulfanylmethyl)-cyclopropyl]-acetic acid

• 分子结构分类: 有机化合物 - 苯丙烷和聚酮 - 直链 1,3-二芳基丙烷
• 英文名称: [1-((R)-3-[2-(1-Hydroxy-1-methyl-ethyl)-phenyl]-1-{3-[(E)-2-(5,6,7,8-tetrahydro-quinolin-2-yl)-vinyl]-phenyl}-propylsulfanylmethyl)-cyclopropyl]-acetic acid
• 英文别名: (R)-2-(1-((3-(2-(2-hydroxypropan-2-yl)phenyl)-1-(3-(2-(5,6,7,8-tetrahydroquinolin-2-yl)vinyl)phenyl)propylthio)methyl)cyclopropyl)acetic acid；2-[1-[[(1R)-3-[2-(2-hydroxypropan-2-yl)phenyl]-1-[3-[(E)-2-(5,6,7,8-tetrahydroquinolin-2-yl)ethenyl]phenyl]propyl]sulfanylmethyl]cyclopropyl]acetic acid
• 化学式: C₃₅H₄₁NO₃S
• 分子量: 555.781
• InChiKey: APMBFPQCZFCKCO-CGNAPUSOSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  7
• 重原子数：
  40
• 可旋转键数：
  12
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.43
• 拓扑面积：
  95.7
• 氢给体数：
  2
• 氢受体数：
  5

反应信息

• 作为产物：
  描述：

  [1-((R)-3-[2-(1-Hydroxy-1-methyl-ethyl)-phenyl]-1-{3-[(E)-2-(5,6,7,8-tetrahydro-quinolin-2-yl)-vinyl]-phenyl}-propylsulfanylmethyl)-cyclopropyl]-acetic acid methyl ester 在 sodium hydroxide 作用下， 以 四氢呋喃 、 甲醇 、 水 为溶剂， 生成 [1-((R)-3-[2-(1-Hydroxy-1-methyl-ethyl)-phenyl]-1-{3-[(E)-2-(5,6,7,8-tetrahydro-quinolin-2-yl)-vinyl]-phenyl}-propylsulfanylmethyl)-cyclopropyl]-acetic acid
  参考文献：
  名称：

  A series of non-quinoline cysLT1 receptor antagonists: Sar study on pyridyl analogs of singulair®

  摘要：

  The structure-activity relationship of a series of styrylpyridine analogs of MK-0476 (montelukast, Singulair(R)) is described. This work has led to the identification of a number of potent and orally active cysLT(1), receptor (LTD4 receptor) antagonists including 2ab (1,-733,321) as an optimized candidate. (C) 1998 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0960-894x(98)00051-1