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6740-88-1 分子结构
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2-(2-chlorophenyl)-2-(methylamino)cyclohexan-1-one

ChemBase编号:1091
分子式:C13H16ClNO
平均质量:237.72524
单一同位素质量:237.09204182
SMILES和InChIs

SMILES:
Clc1c(C2(NC)CCCCC2=O)cccc1
Canonical SMILES:
CNC1(CCCCC1=O)c1ccccc1Cl
InChI:
InChI=1S/C13H16ClNO/c1-15-13(9-5-4-8-12(13)16)10-6-2-3-7-11(10)14/h2-3,6-7,15H,4-5,8-9H2,1H3
InChIKey:
YQEZLKZALYSWHR-UHFFFAOYSA-N

引用这个纪录

CBID:1091 http://www.chembase.cn/molecule-1091.html

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名称和登记号

名称和登记号

名称 登记号
IUPAC标准名
2-(2-chlorophenyl)-2-(methylamino)cyclohexan-1-one
IUPAC传统名
(+-)-ketamine
ketamine
商标名
CLSTA 20
Esketamine
Ketaject
Ketalar
Ketalar base
Ketanest
Ketolar
别名
(-)-Ketamine
(S)-(-)-Ketamine
(S)-Ketamine
CI 581 base
Ketamine HCL
Ketamine Base
l-Ketamine
Ketamine
CAS号
6740-88-1
PubChem SID
46508295
160964554
PubChem CID
3821
CHEBI ID
6121
ATC码
N01AX03
CHEMBL
742
Chemspider ID
3689
DrugBank ID
DB01221
KEGG ID
D08098
美国药典/FDA物质标识码
690G0D6V8H
维基百科标题
Ketamine

数据来源

数据来源

所有数据来源 商品来源 非商品来源
数据来源 数据ID 价格

理论计算性质

理论计算性质

JChem ALOGPS 2.1
Acid pKa 18.783304  质子受体
质子供体 LogD (pH = 5.5) 1.4100732 
LogD (pH = 7.4) 3.0185769  Log P 3.3473027 
摩尔折射率 65.5538 cm3 极化性 25.949158 Å3
极化表面积 29.1 Å2 可自由旋转的化学键
里宾斯基五规则 true 
Log P 2.69  LOG S -3.71 
溶解度 4.64e-02 g/l 

分子性质

分子性质

理化性质 药理学性质 生物活性(PubChem)
熔点
262°C (503.6°F) expand 查看数据来源
疏水性(logP)
2.9 expand 查看数据来源
给药途径
IV, IM, Insufflated, oral, topical expand 查看数据来源
依赖倾向
Medium expand 查看数据来源
排泄
renal (>90%) expand 查看数据来源
半衰期
2.5–3 hours. expand 查看数据来源
代谢
Hepatic, primarily by CYP3A4 expand 查看数据来源
法定药品分级
CD (UK) expand 查看数据来源
S8 (Australia) expand 查看数据来源
Schedule I (Canada) expand 查看数据来源
Schedule III (US) expand 查看数据来源
妊娠期药物分类
B expand 查看数据来源

详细说明

详细说明

DrugBank DrugBank Wikipedia Wikipedia
DrugBank -  DB01221 external link
Item Information
Drug Groups approved
Description A cyclohexanone derivative used for induction of anesthesia. Its mechanism of action is not well understood, but ketamine can block NMDA receptors (receptors, N-methyl-D-aspartate) and may interact with sigma receptors. [PubChem]
Indication For use as the sole anesthetic agent for diagnostic and surgical procedures that do not require skeletal muscle relaxation.
Pharmacology Ketamine is a rapid-acting general anesthetic producing an anesthetic state characterized by profound analgesia, normal pharyngeal-laryngeal reflexes, normal or slightly enhanced skeletal muscle tone, cardiovascular and respiratory stimulation, and occasionally a transient and minimal respiratory depression. Ketamine is indicated as the sole anesthetic agent for diagnostic and surgical procedures that do not require skeletal muscle relaxation. The anesthetic state produced by Ketamine has been termed “dissociative anesthesia” in that it appears to selectively interrupt association pathways of the brain before producing somesthetic sensory blockade. It may selectively depress the thalamoneocortical system before significantly obtunding the more ancient cerebral centers and pathways (reticularactivating and limbic systems).
Affected Organisms
Humans and other mammals
Biotransformation Hepatic.
Absorption Rapidly absorbed following parenteral administration.
Half Life 2.5-3 hours.
References
Harrison NL, Simmonds MA: Quantitative studies on some antagonists of N-methyl D-aspartate in slices of rat cerebral cortex. Br J Pharmacol. 1985 Feb;84(2):381-91. [Pubmed]
Bergman SA: Ketamine: review of its pharmacology and its use in pediatric anesthesia. Anesth Prog. 1999 Winter;46(1):10-20. [Pubmed]
Bonanno FG: Ketamine in war/tropical surgery (a final tribute to the racemic mixture). Injury. 2002 May;33(4):323-7. [Pubmed]
Lankenau SE, Sanders B, Bloom JJ, Hathazi D, Alarcon E, Tortu S, Clatts MC: First injection of ketamine among young injection drug users (IDUs) in three U.S. cities. Drug Alcohol Depend. 2007 Mar 16;87(2-3):183-93. Epub 2006 Sep 18. [Pubmed]
Reboso Morales JA, Gonzalez Miranda F: [Ketamine] Rev Esp Anestesiol Reanim. 1999 Mar;46(3):111-22. [Pubmed]
External Links
Wikipedia
RxList
Drugs.com

参考文献

参考文献

供应商提供 Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • Harrison NL, Simmonds MA: Quantitative studies on some antagonists of N-methyl D-aspartate in slices of rat cerebral cortex. Br J Pharmacol. 1985 Feb;84(2):381-91. Pubmed
  • Bergman SA: Ketamine: review of its pharmacology and its use in pediatric anesthesia. Anesth Prog. 1999 Winter;46(1):10-20. Pubmed
  • Bonanno FG: Ketamine in war/tropical surgery (a final tribute to the racemic mixture). Injury. 2002 May;33(4):323-7. Pubmed
  • Lankenau SE, Sanders B, Bloom JJ, Hathazi D, Alarcon E, Tortu S, Clatts MC: First injection of ketamine among young injection drug users (IDUs) in three U.S. cities. Drug Alcohol Depend. 2007 Mar 16;87(2-3):183-93. Epub 2006 Sep 18. Pubmed
  • Reboso Morales JA, Gonzalez Miranda F: [Ketamine] Rev Esp Anestesiol Reanim. 1999 Mar;46(3):111-22. Pubmed
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专利

专利

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