2-{2-[3-(3-Bromomethyl-5-methyl-phenyl)-7-chloro-6-nitro-2-oxo-1,2-dihydro-quinolin-4-yloxy]-ethyl}-piperidine-1-carboxylic acid tert-butyl ester | 299956-63-1

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 喹啉及其衍生物
• 英文名称: 2-{2-[3-(3-Bromomethyl-5-methyl-phenyl)-7-chloro-6-nitro-2-oxo-1,2-dihydro-quinolin-4-yloxy]-ethyl}-piperidine-1-carboxylic acid tert-butyl ester
• CAS: 299956-63-1
• 化学式: C₂₉H₃₃BrClN₃O₆
• 分子量: 634.955
• InChiKey: MCSGMTGENJCOEV-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  7.52
• 重原子数：
  40.0
• 可旋转键数：
  7.0
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.45
• 拓扑面积：
  114.77
• 氢给体数：
  1.0
• 氢受体数：
  6.0

反应信息

• 作为反应物：
  描述：

  2-{2-[3-(3-Bromomethyl-5-methyl-phenyl)-7-chloro-6-nitro-2-oxo-1,2-dihydro-quinolin-4-yloxy]-ethyl}-piperidine-1-carboxylic acid tert-butyl ester 在 三氟乙酸 作用下， 以 二氯甲烷 、 二甲基亚砜 为溶剂， 生成 {3-[7-Chloro-6-nitro-2-oxo-4-(2-piperidin-2-yl-ethoxy)-1,2-dihydro-quinolin-3-yl]-5-methyl-phenyl}-acetonitrile
  参考文献：
  名称：

  Quinolones as gonadotropin releasing hormone (GnRH) antagonists: simultaneous optimization of the C(3)-aryl and C(6)-substituents

  摘要：

  A series of 3-arylquinolones was prepared and evaluated for their ability to act as gonadotropin releasing hormone (GnRH) antagonists. A variety of substitution patterns of the 3-aryl substituent are described. The 3,4,5-trimethylphenyl substituent (23h) was found to he optimal. (C) 2000 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0960-894x(00)00318-8
• 作为产物：
  描述：

  7-chloro-3-(3,5-dimethylphenyl)-4-hydroxy-6-nitro-1H-quinolin-2-one 在 N-溴代丁二酰亚胺(NBS) 、 三苯基膦 、 偶氮二甲酸二乙酯 、 过氧化苯甲酰 作用下， 以 四氢呋喃 、 四氯化碳 为溶剂， 生成 2-{2-[3-(3-Bromomethyl-5-methyl-phenyl)-7-chloro-6-nitro-2-oxo-1,2-dihydro-quinolin-4-yloxy]-ethyl}-piperidine-1-carboxylic acid tert-butyl ester
  参考文献：
  名称：

  Quinolones as gonadotropin releasing hormone (GnRH) antagonists: simultaneous optimization of the C(3)-aryl and C(6)-substituents

  摘要：

  A series of 3-arylquinolones was prepared and evaluated for their ability to act as gonadotropin releasing hormone (GnRH) antagonists. A variety of substitution patterns of the 3-aryl substituent are described. The 3,4,5-trimethylphenyl substituent (23h) was found to he optimal. (C) 2000 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0960-894x(00)00318-8