7-N-Methylamino-2-((3,9,11-trimethyl-8-(1-methyl-2-oxo-2-(1H-pyrrol-2-yl)-ethyl)-1,7-dioxaspiro<5.5>undec-2-yl)-methyl)-4-benzoxazolecarboxylic acid | 131035-66-0

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 苯并恶唑类
• 英文名称: 7-N-Methylamino-2-((3,9,11-trimethyl-8-(1-methyl-2-oxo-2-(1H-pyrrol-2-yl)-ethyl)-1,7-dioxaspiro<5.5>undec-2-yl)-methyl)-4-benzoxazolecarboxylic acid
• CAS: 131035-66-0
• 化学式: C₂₉H₃₇N₃O₆
• 分子量: 523.629
• InChiKey: MCVMERLQMQMDTF-PAHPZDHBSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  5.53
• 重原子数：
  38.0
• 可旋转键数：
  7.0
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.55
• 拓扑面积：
  126.68
• 氢给体数：
  3.0
• 氢受体数：
  7.0

反应信息

• 作为反应物：
  描述：

  7-N-Methylamino-2-((3,9,11-trimethyl-8-(1-methyl-2-oxo-2-(1H-pyrrol-2-yl)-ethyl)-1,7-dioxaspiro<5.5>undec-2-yl)-methyl)-4-benzoxazolecarboxylic acid 、 碘甲烷 在 氢氧化钾 作用下， 以 甲醇 为溶剂， 以47%的产率得到7-N,N-Dimethylamino-2-((3,9,11-trimethyl-8-(1-methyl-2-oxo-2-(1H-pyrrol-2-yl)-ethyl)-1,7-dioxaspiro<5.5>undec-2-yl)-methyl)-4-benzoxazolecarboxylic acid
  参考文献：
  名称：

  Semi-synthesis of A.23187 (calcimycin) analogs with 5-n-amino substituents. Their complexation of calcium and magnesium

  摘要：

  The semi-synthesis of A.23187 (calcimycin) analogs 1-4 bearing the respective substituents: 5-NH2, 5-NHCH3, 5-N(CH3)2, 5-NHCOCH3 was carried out. The complexing properties of 1-4 for calcium and magnesium were determined by two-phase experiments (water/toluene-butanol 70:30 W/W) and found to be much weaker than these of A.23187 or X.14885A. There was a discrepancy with theoretical predictions made from model carboxybenzoxazoles.

  DOI：

  10.1016/s0040-4020(01)87824-8
• 作为产物：
  描述：

  8(R)-(carboxymethyl)-2(R)-<1(S)-methyl-2-oxo-2-(1H-pyrrol-2-yl)ethyl>-3(R),5(R),9(R)-trimethyl-(6R)-1,7-dioxaspiro<5.5>undecane 在 氢氧化钾 、 4-甲基苯磺酸吡啶 、 sodium carbonate 、 (benzotriazo-1-yloxy)tris(dimethylamino)phosphonium hexafluorophosphate 、 三乙胺 作用下， 以 1,2-二氯乙烷 、 N,N-二甲基甲酰胺 为溶剂， 反应 7.0h， 生成 7-N-Methylamino-2-((3,9,11-trimethyl-8-(1-methyl-2-oxo-2-(1H-pyrrol-2-yl)-ethyl)-1,7-dioxaspiro<5.5>undec-2-yl)-methyl)-4-benzoxazolecarboxylic acid
  参考文献：
  名称：

  Semi-synthesis of A.23187 (calcimycin) analogs with 5-n-amino substituents. Their complexation of calcium and magnesium

  摘要：

  The semi-synthesis of A.23187 (calcimycin) analogs 1-4 bearing the respective substituents: 5-NH2, 5-NHCH3, 5-N(CH3)2, 5-NHCOCH3 was carried out. The complexing properties of 1-4 for calcium and magnesium were determined by two-phase experiments (water/toluene-butanol 70:30 W/W) and found to be much weaker than these of A.23187 or X.14885A. There was a discrepancy with theoretical predictions made from model carboxybenzoxazoles.

  DOI：

  10.1016/s0040-4020(01)87824-8