(3R,5R,7R,8R,9S,10S,13R,14S,17R)-3-N-(2-imidazol-1-ylethyl)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-7-N-(2-phenylethyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7-diamine | 1257259-65-6

• 分子结构分类: 有机化合物 - 脂质和类脂质分子 - 类固醇和类固醇衍生物
• 英文名称: (3R,5R,7R,8R,9S,10S,13R,14S,17R)-3-N-(2-imidazol-1-ylethyl)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-7-N-(2-phenylethyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7-diamine
• CAS: 1257259-65-6
• 化学式: C₄₀H₆₄N₄
• 分子量: 600.975
• InChiKey: KIXDQVPBEJITSZ-DTHLTBMWSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  10.2
• 重原子数：
  44
• 可旋转键数：
  13
• 环数：
  6.0
• sp3杂化的碳原子比例：
  0.78
• 拓扑面积：
  41.9
• 氢给体数：
  2
• 氢受体数：
  3

反应信息

• 作为产物：
  描述：

  3α-[2-(1-imidazolyl)ethyl]amino-5α-cholestan-7-one 、 2-苯乙胺 在 sodium cyanoborohydride 、 溶剂黄146 作用下， 以 四氢呋喃 、 甲醇 为溶剂， 生成 (3R,5R,7R,8R,9S,10S,13R,14S,17R)-3-N-(2-imidazol-1-ylethyl)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-7-N-(2-phenylethyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7-diamine
  参考文献：
  名称：

  New 2-aminoethylimidazole-based dicarboxylic acid receptor derived from cholestane

  摘要：

  A new facial amphiphile cholestane-based receptor 1 containing a 2-imidazolylethylamino moiety at the 3 alpha and 7 alpha positions of cholestane was synthesized. Recognition selectivity of the new receptor 1 with various dicarboxylic acids was assessed by (1)H NMR titration. Maleic acid showed the highest binding constant among all the tested acids (K(a) = 9.36 x 10(4) M(-1)). (C) 2010 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.tetlet.2010.09.030

文献信息

• New 2-aminoethylimidazole-based dicarboxylic acid receptor derived from cholestane
  作者：Jyoti Ramesh Jadhav、Md. Wasi Ahmad、Hong-Seok Kim

  DOI：10.1016/j.tetlet.2010.09.030

  日期：2010.11

  A new facial amphiphile cholestane-based receptor 1 containing a 2-imidazolylethylamino moiety at the 3 alpha and 7 alpha positions of cholestane was synthesized. Recognition selectivity of the new receptor 1 with various dicarboxylic acids was assessed by (1)H NMR titration. Maleic acid showed the highest binding constant among all the tested acids (K(a) = 9.36 x 10(4) M(-1)). (C) 2010 Elsevier Ltd. All rights reserved.