trans-2-isopropylcyclohexylamine | 14898-29-4

• 分子结构分类: 有机化合物 - 有机氮化合物
• 英文名称: trans-2-isopropylcyclohexylamine
• 英文别名: (1S,2R)-2-propan-2-ylcyclohexan-1-amine
• CAS: 14898-29-4
• 化学式: C₉H₁₉N
• 分子量: 141.257
• InChiKey: IUUHHWALHWRYPY-BDAKNGLRSA-N

物化性质

• 沸点：
  181.8±8.0 °C(Predicted)
• 密度：
  0.850±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  2.3
• 重原子数：
  10
• 可旋转键数：
  1
• 环数：
  1.0
• sp3杂化的碳原子比例：
  1.0
• 拓扑面积：
  26
• 氢给体数：
  1
• 氢受体数：
  1

反应信息

• 作为反应物：
  描述：

  trans-2-isopropylcyclohexylamine 在 氯磺酸 作用下， 以 氯仿 为溶剂， 生成
  参考文献：
  名称：

  甜蜜素顺式和反式-2-烷基类似物的合成和细菌代谢。

  摘要：

  甜蜜素是一种有效的人造甜味剂，已被美国禁止使用。市场据称具有致癌性。似乎由于细菌代谢而从甜蜜素中释放出来的环己胺是最接近的致癌物。为了阐明甜蜜素类似物进入细菌代谢途径的程度以及可能存在的任何立体化学要求，制备了几种甜蜜素的2-碱类似物。结果发现，反式-N-（2-甲基环己基）氨基磺酸盐（trans-2a）和反式-N-（2-乙基环己基）氨基磺酸盐被新鲜收集的粪便悬浮液水解，所述粪便悬浮液来自于从甜蜜素喂食的大鼠，而非对照大鼠。与甜蜜素本身的比率相同。反式-N-（2-异丙基环己基）氨基磺酸酯（反式-2c）根本不水解。出奇，两种类似的顺式化合物（分别为cis-2a和cis-2c）被粪便悬浮液水解，而粪便悬浮液来自于对照以及由甜蜜素喂养的大鼠。另外，仅在培养基中温育cis-2a即可使其水解。因此，显然，立体化学对这些化合物的化学性质的影响是巨大的。这些结果似乎并未为安全，不可代谢的甜味剂指明方向。

  DOI：

  10.1021/jm00361a025

文献信息

• HETEROCYCLIC CETP INHIBITORS
  申请人：Salvati E. Mark

  公开号：US20070161685A1

  公开（公告）日：2007-07-12

  Compounds of formula Ia and Ib wherein A, B, C and R 1 are described herein.

  式Ia和Ib的化合物 其中A、B、C和R1 如本文所述。
• Avermectins and Avermectin Monosacharides Substituted in the 4'-and 4" Position Having Pesticidal Properties
  申请人：Kessabi Fiona Murphy

  公开号：US20080194498A1

  公开（公告）日：2008-08-14

  Described is a compound of the formula (1) wherein the bond between carbon atoms 22 and 23 is a single or double bond; m is 0 or 1; R 1 , is C 1 -C 12 alkyl, C 3 -C 8 cycloalkyl or C 2 -C 12 alkenyl; and either (A) R 2 is —N(R 3 )R 4 , and (1) X is 0, wherein R 3 is, for instance, hydrogen, unsubstituted or mono- to pentasubstituted C 1 -C 12 alkyl, and R 4 is, for instance, mono- to pentasubstituted C 1 -C 12 alkyl, unsubstituted or mono- to pentasubstituted C 3 -C 12 cycloalkyl; or (2) X is S, wherein R 3 is, for instance, hydrogen, unsubstituted or mono- to pentasubstituted C 1 -C 12 alkyl, and R 4 is, for instance, hydrogen, unsubstituted or mono- to pentasubstituted C 1 -C 12 alkyl; or (3) X is 0 or S, wherein R 3 and R 4 together are, for instance, a three- to seven membered alkylene or a four- to seven-membered alkenylene bridge; or (B) R 2 is OR 5 , X is 0 or S, wherein R 5 is, for instance, C 1 -C 12 alkyl, mono- to pentasubstituted C 1 -C 12 alkyl; or, if appropriate, an E/Z isomer, E/Z isomer mixture and/or tautomer thereof, in each case in free form or in salt form; such a compound demonstrates pesticidal activity.
• Method of Drug Design
  申请人：Tometzki Gerald B.

  公开号：US20090163373A1

  公开（公告）日：2009-06-25

  The invention provides a method of identifying biologically active compounds comprising: (a) designing a first library of compounds of formula (1) to scan molecular diversity wherein each compound of the library has at least two pharmacophoric groups R1 to R5 as defined below and wherein compound of the library has same number of pharmacophoric groups; (b) assaying the first library of compounds in one or more biological assay(s); and (c) designing a second library wherein each compound of the second library contains one or more additional pharmacophoric group with respect to the first library; such that the/each component of the first and second library is a compound of formula (1).
• METHOD OF DRUG DESIGN
  申请人：Alchemia Limited

  公开号：US20130172210A1

  公开（公告）日：2013-07-04

  The invention provides a method of identifying biologically active compounds comprising: (a) designing a first library of compounds of formula (1) to scan molecular diversity wherein each compound of the library has at least two pharmacophoric groups R1 to R5 as defined below and wherein compound of the library has same number of pharmacophoric groups; (b) assaying the first library of compounds in one or more biological assay(s); and (c) designing a second library wherein each compound of the second library contains one or more additional pharmacophoric group with respect to the first library; such that the/each component of the first and second library is a compound of formula (1).
• US7704961B2
  申请人：——

  公开号：US7704961B2

  公开（公告）日：2010-04-27