3-甲脒哌啶-1-甲酸叔丁酯盐酸盐 | 1258639-71-2

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 哌啶类
• 中文名称: 3-甲脒哌啶-1-甲酸叔丁酯盐酸盐
• 英文名称: [Amino-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]methylidene]azanium;chloride
• 英文别名: [amino-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]methylidene]azanium;chloride
• CAS: 1258639-71-2
• 化学式: C₁₁H₂₁N₃O₂*ClH
• mdl: MFCD13493392
• 分子量: 263.768
• InChiKey: HIRSVXRULPSOKB-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  0.58
• 重原子数：
  17
• 可旋转键数：
  3
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.818
• 拓扑面积：
  79.4
• 氢给体数：
  3
• 氢受体数：
  3

反应信息

• 作为反应物：
  描述：

  3-甲脒哌啶-1-甲酸叔丁酯盐酸盐 、 三氟乙酸 在 水 作用下， 生成
  参考文献：
  名称：

  Heteroalicyclic carboxamidines as inhibitors of inducible nitric oxide synthase; the identification of (2R)-2-pyrrolidinecarboxamidine as a potent and selective haem-co-ordinating inhibitor

  摘要：

  Heteroalicyclic carboxamidines were synthesised and evaluated as inhibitors of nitric oxide synthases. (2R)-2-Pyrrolidinecarboxamidine, in particular, was shown to be a highly potent in vitro (IC(50) = 0.12 mu M) and selective iNOS inhibitor (> 100-fold vs both eNOS and nNOS), with probable binding to the key anchoring glutamate residue and co-ordination to the haem iron. (C) 2011 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2011.03.038
• 作为产物：
  描述：

  1-Boc-3-氨基甲酰基哌啶 在 二氯甲烷 、 氯化铵 作用下， 以 甲醇 为溶剂， 生成 3-甲脒哌啶-1-甲酸叔丁酯盐酸盐
  参考文献：
  名称：

  Heteroalicyclic carboxamidines as inhibitors of inducible nitric oxide synthase; the identification of (2R)-2-pyrrolidinecarboxamidine as a potent and selective haem-co-ordinating inhibitor

  摘要：

  Heteroalicyclic carboxamidines were synthesised and evaluated as inhibitors of nitric oxide synthases. (2R)-2-Pyrrolidinecarboxamidine, in particular, was shown to be a highly potent in vitro (IC(50) = 0.12 mu M) and selective iNOS inhibitor (> 100-fold vs both eNOS and nNOS), with probable binding to the key anchoring glutamate residue and co-ordination to the haem iron. (C) 2011 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2011.03.038

文献信息

• Heteroalicyclic carboxamidines as inhibitors of inducible nitric oxide synthase; the identification of (2R)-2-pyrrolidinecarboxamidine as a potent and selective haem-co-ordinating inhibitor
  作者：Robert J. Young、Wendy Alderton、Anthony D.R. Angell、Paul J. Beswick、David Brown、C. Lynn Chambers、Miriam C. Crowe、John Dawson、Christopher C.F. Hamlett、Simon T. Hodgson、Savvas Kleanthous、Richard G. Knowles、Linda J. Russell、Richard Stocker、James M. Woolven

  DOI：10.1016/j.bmcl.2011.03.038

  日期：2011.5

  Heteroalicyclic carboxamidines were synthesised and evaluated as inhibitors of nitric oxide synthases. (2R)-2-Pyrrolidinecarboxamidine, in particular, was shown to be a highly potent in vitro (IC(50) = 0.12 mu M) and selective iNOS inhibitor (> 100-fold vs both eNOS and nNOS), with probable binding to the key anchoring glutamate residue and co-ordination to the haem iron. (C) 2011 Elsevier Ltd. All rights reserved.