8-Chloro-2-isobutoxycarbonylamino-1,2,3,4-tetrahydro-naphthalene-2-carboxylic acid methyl ester | 833489-38-6

• 分子结构分类: 有机化合物 - 苯类化合物 - 萘
• 英文名称: 8-Chloro-2-isobutoxycarbonylamino-1,2,3,4-tetrahydro-naphthalene-2-carboxylic acid methyl ester
• CAS: 833489-38-6
• 化学式: C₁₇H₂₂ClNO₄
• 分子量: 339.819
• InChiKey: GZNHHMXFCXCPCQ-UHFFFAOYSA-N

物化性质

• 沸点：
  458.8±45.0 °C(Predicted)
• 密度：
  1.22±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  3.12
• 重原子数：
  23.0
• 可旋转键数：
  4.0
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.53
• 拓扑面积：
  64.63
• 氢给体数：
  1.0
• 氢受体数：
  4.0

反应信息

• 作为反应物：
  描述：

  8-Chloro-2-isobutoxycarbonylamino-1,2,3,4-tetrahydro-naphthalene-2-carboxylic acid methyl ester 在 sodium hydroxide 作用下， 以 甲醇 为溶剂， 反应 16.0h， 以100%的产率得到8-氯-2-异丁氧基羰基氨基-1,2,3,4-四氢-萘-2-羧酸
  参考文献：
  名称：

  Discovery of Tetralin Carboxamide Growth Hormone Secretagogue Receptor Antagonists via Scaffold Manipulation

  摘要：

  A case study of rational design of an efficient, specific, and proprietary molecular scaffold based on the structure-activity relationship (SAR) information on a screening hit is described. Potent, selective, and orally bioavailable tetralin carboxamide growth hormone secretagogue receptor (GHS-R) antagonists were discovered. Union of rational design and high throughput synthesis provided a quick access to high quality chemical leads.

  DOI：

  10.1021/jm0491750
• 作为产物：
  描述：

  在 盐酸 、 三乙胺 作用下， 以 四氢呋喃 为溶剂， 反应 20.0h， 生成 8-Chloro-2-isobutoxycarbonylamino-1,2,3,4-tetrahydro-naphthalene-2-carboxylic acid methyl ester
  参考文献：
  名称：

  Discovery of Tetralin Carboxamide Growth Hormone Secretagogue Receptor Antagonists via Scaffold Manipulation

  摘要：

  A case study of rational design of an efficient, specific, and proprietary molecular scaffold based on the structure-activity relationship (SAR) information on a screening hit is described. Potent, selective, and orally bioavailable tetralin carboxamide growth hormone secretagogue receptor (GHS-R) antagonists were discovered. Union of rational design and high throughput synthesis provided a quick access to high quality chemical leads.

  DOI：

  10.1021/jm0491750