(E)-(8S,11S,17R)-17-(3-Chloro-4-methoxy-benzyl)-8-isobutyl-11-((E)-(R)-1-methyl-3-phenyl-allyl)-7,10-dioxa-16,19-diaza-spiro[4.15]icos-13-ene-6,9,15,18-tetraone | 223763-96-0

• 分子结构分类: 有机化合物 - 有机酸及其衍生物 - 肽模拟物
• 英文名称: (E)-(8S,11S,17R)-17-(3-Chloro-4-methoxy-benzyl)-8-isobutyl-11-((E)-(R)-1-methyl-3-phenyl-allyl)-7,10-dioxa-16,19-diaza-spiro[4.15]icos-13-ene-6,9,15,18-tetraone
• CAS: 223763-96-0
• 化学式: C₃₈H₄₇ClN₂O₇
• 分子量: 679.253
• InChiKey: SOTGEZBLEWLWNY-OJGOPHGFSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  6.23
• 重原子数：
  48.0
• 可旋转键数：
  8.0
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.47
• 拓扑面积：
  120.03
• 氢给体数：
  2.0
• 氢受体数：
  7.0

反应信息

• 作为反应物：
  描述：

  (E)-(8S,11S,17R)-17-(3-Chloro-4-methoxy-benzyl)-8-isobutyl-11-((E)-(R)-1-methyl-3-phenyl-allyl)-7,10-dioxa-16,19-diaza-spiro[4.15]icos-13-ene-6,9,15,18-tetraone 在 甲醇 、 三甲基氯硅烷 、 间氯过氧苯甲酸 作用下， 以 氯仿 为溶剂， 生成 (E)-(8S,11S,17R)-11-((1R,2R,3S)-3-Chloro-2-hydroxy-1-methyl-3-phenyl-propyl)-17-(3-chloro-4-methoxy-benzyl)-8-isobutyl-7,10-dioxa-16,19-diaza-spiro[4.15]icos-13-ene-6,9,15,18-tetraone
  参考文献：
  名称：

  Synthesis and biological evaluation of cryptophycin analogs with substitution at C-6 (fragment C region)

  摘要：

  Analogs of the antitumor agents cryptophycins 1 and 8 with dialkyl substitution at C-6 (fragment C) were synthesized and evaluated for in vitro cytotoxicity against human leukemia cells (CCRF-CEM). The activity of these analogs decreased as the size of the substituents at C-6 increased. The C-6 spirocylopropyl compound (2g) was highly potent in vitro and showed excellent antitumor activity in animal models. (C) 1999 Elsevier Science Ltd. ALI rights reserved.

  DOI：

  10.1016/s0960-894x(98)00748-3
• 作为产物：
  描述：

  1-(tert-Butoxycarbonylamino-methyl)-cyclopentanecarboxylic acid (S)-1-((E)-(1S,2R)-1-{(E)-3-[(R)-2-(3-chloro-4-methoxy-phenyl)-1-(2,2,2-trichloro-ethoxycarbonyl)-ethylcarbamoyl]-allyl}-2-methyl-4-phenyl-but-3-enyloxycarbonyl)-3-methyl-butyl ester 在 2-羟基吡啶 、 三氟乙酸 作用下， 以 甲苯 为溶剂， 生成 (E)-(8S,11S,17R)-17-(3-Chloro-4-methoxy-benzyl)-8-isobutyl-11-((E)-(R)-1-methyl-3-phenyl-allyl)-7,10-dioxa-16,19-diaza-spiro[4.15]icos-13-ene-6,9,15,18-tetraone
  参考文献：
  名称：

  Synthesis and biological evaluation of cryptophycin analogs with substitution at C-6 (fragment C region)

  摘要：

  Analogs of the antitumor agents cryptophycins 1 and 8 with dialkyl substitution at C-6 (fragment C) were synthesized and evaluated for in vitro cytotoxicity against human leukemia cells (CCRF-CEM). The activity of these analogs decreased as the size of the substituents at C-6 increased. The C-6 spirocylopropyl compound (2g) was highly potent in vitro and showed excellent antitumor activity in animal models. (C) 1999 Elsevier Science Ltd. ALI rights reserved.

  DOI：

  10.1016/s0960-894x(98)00748-3