4-[2-Oxo-3-(5,5,8,8-tetramethyl-5,6,7,8-tetrahydro-naphthalen-2-yl)-tetrahydro-pyrimidin-1-yl]-benzoic acid ethyl ester | 753491-65-5

• 分子结构分类: 有机化合物 - 苯类化合物 - 四氢化萘
• 英文名称: 4-[2-Oxo-3-(5,5,8,8-tetramethyl-5,6,7,8-tetrahydro-naphthalen-2-yl)-tetrahydro-pyrimidin-1-yl]-benzoic acid ethyl ester
• CAS: 753491-65-5
• 化学式: C₂₇H₃₄N₂O₃
• 分子量: 434.579
• InChiKey: JGJFBSLJCOFJRI-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  6.05
• 重原子数：
  32.0
• 可旋转键数：
  4.0
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.48
• 拓扑面积：
  49.85
• 氢给体数：
  0.0
• 氢受体数：
  3.0

反应信息

• 作为反应物：
  描述：

  4-[2-Oxo-3-(5,5,8,8-tetramethyl-5,6,7,8-tetrahydro-naphthalen-2-yl)-tetrahydro-pyrimidin-1-yl]-benzoic acid ethyl ester 在 sodium hydroxide 作用下， 以 甲醇 为溶剂， 反应 1.0h， 生成 4-[2-Oxo-3-(5,5,8,8-tetramethyl-5,6,7,8-tetrahydro-naphthalen-2-yl)-tetrahydro-pyrimidin-1-yl]-benzoic acid
  参考文献：
  名称：

  Design and synthesis of cyclic urea compounds: a pharmacological study for retinoidal activity

  摘要：

  Retinoids are natural and synthetic analogues of all-trans retinoic acid (ATRA). Cancer and other serious hyperproliferative diseases are attractive therapeutic targets for retinoids. We report here the design and synthesis of novel cyclic urea compounds with retinoidal activity. YR105 exhibited potent differentiation-inducing ability toward human promyelocytic leukemia HL-60 cells at the concentration of 10(-9) M: its potency was almost equal to that of the native ligand, all-trans retinoic acid. (C) 2004 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2004.06.038
• 作为产物：
  描述：

  (3-Bromo-propyl)-(5,5,8,8-tetramethyl-5,6,7,8-tetrahydro-naphthalen-2-yl)-amine 在 sodium hydride 作用下， 以 四氢呋喃 、 苯 为溶剂， 反应 51.0h， 生成 4-[2-Oxo-3-(5,5,8,8-tetramethyl-5,6,7,8-tetrahydro-naphthalen-2-yl)-tetrahydro-pyrimidin-1-yl]-benzoic acid ethyl ester
  参考文献：
  名称：

  Design and synthesis of cyclic urea compounds: a pharmacological study for retinoidal activity

  摘要：

  Retinoids are natural and synthetic analogues of all-trans retinoic acid (ATRA). Cancer and other serious hyperproliferative diseases are attractive therapeutic targets for retinoids. We report here the design and synthesis of novel cyclic urea compounds with retinoidal activity. YR105 exhibited potent differentiation-inducing ability toward human promyelocytic leukemia HL-60 cells at the concentration of 10(-9) M: its potency was almost equal to that of the native ligand, all-trans retinoic acid. (C) 2004 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2004.06.038