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66309-69-1 分子结构
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(6R,7R)-7-[2-(2-amino-1,3-thiazol-4-yl)acetamido]-3-[({1-[2-(dimethylamino)ethyl]-1H-1,2,3,4-tetrazol-5-yl}sulfanyl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

ChemBase编号:114
分子式:C18H23N9O4S3
平均质量:525.62812
单一同位素质量:525.10351326
SMILES和InChIs

SMILES:
S1[C@H]2N(C(=O)[C@H]2NC(=O)Cc2nc(sc2)N)C(=C(C1)CSc1n(nnn1)CCN(C)C)C(=O)O
Canonical SMILES:
CN(CCn1nnnc1SCC1=C(C(=O)O)N2[C@H](SC1)[C@@H](C2=O)NC(=O)Cc1csc(n1)N)C
InChI:
InChI=1S/C18H23N9O4S3/c1-25(2)3-4-26-18(22-23-24-26)34-7-9-6-32-15-12(14(29)27(15)13(9)16(30)31)21-11(28)5-10-8-33-17(19)20-10/h8,12,15H,3-7H2,1-2H3,(H2,19,20)(H,21,28)(H,30,31)/t12-,15-/m1/s1
InChIKey:
QYQDKDWGWDOFFU-IUODEOHRSA-N

引用这个纪录

CBID:114 http://www.chembase.cn/molecule-114.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
(6R,7R)-7-[2-(2-amino-1,3-thiazol-4-yl)acetamido]-3-[({1-[2-(dimethylamino)ethyl]-1H-1,2,3,4-tetrazol-5-yl}sulfanyl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
IUPAC传统名
cefotiam
商标名
Ceradon
别名
Abbott 48999
Spizef
Sporidyn
Cefotiam Dihydrochloride
(6R,7R)-7-[[2-(2-Amino-4-thiazolyl)acetyl]amino]-3-[[[1-[2-(dimethylamino)ethyl]-1H-tetrazol-5-yl]thio]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic Acid Hydrochloride
Cefotiam hydrochloride
Cefotiamum [INN-Latin]
CTM
Cefotiam
CAS号
66309-69-1
61622-34-2
PubChem SID
46506679
160963577
PubChem CID
43708

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
TRC
C243005 external link 加入购物车 请登录

理论计算性质

理论计算性质

JChem ALOGPS 2.1
Acid pKa 2.794902  质子受体 10 
质子供体 LogD (pH = 5.5) -3.1281393 
LogD (pH = 7.4) -3.1065228  Log P -3.0857437 
摩尔折射率 142.3365 cm3 极化性 48.78519 Å3
极化表面积 172.46 Å2 可自由旋转的化学键 10 
里宾斯基五规则 false 
Log P -0.33  LOG S -2.61 
溶解度 1.29e+00 g/l 

分子性质

分子性质

理化性质 安全信息 产品相关信息 生物活性(PubChem)
溶解度
Soluble expand 查看数据来源
疏水性(logP)
-2.1 expand 查看数据来源
保存条件
Hygroscopic, -20°C Freezer, Under Inert Atmosphere expand 查看数据来源
MSDS下载
下载链接 expand 查看数据来源
质检报告
下载链接 expand 查看数据来源

详细说明

详细说明

DrugBank DrugBank TRC TRC
DrugBank -  DB00229 external link
Item Information
Drug Groups approved
Description One of the cephalosporins that has a broad spectrum of activity against both gram-positive and gram-negative microorganisms. [PubChem]
Indication For treatment of severe infections caused by susceptible bacteria.
Pharmacology Cefotiam is a third generation beta-lactam cephalosporin antibiotic. It has broad spectrum activity against Gram positive and Gram negative bacteria. It does not have activity against Pseudomonas aeruginosa. Cefotiam works by inhibiting bacterial cell wall biosynthesis.
Toxicity Adverse effects following overdosage include nausea, vomiting, epigastric distress, diarrhea, and convulsions.
Affected Organisms
Enteric bacteria and other eubacteria
Absorption Rapidly absorbed following intramuscular injection. Bioavailability is 60% following intramuscular injection.
Half Life Approximately 1 hour.
Protein Binding 40%
References
Muller R, Bottger C, Wichmann G: Suitability of cefotiam and cefuroxime axetil for the perioperative short-term prophylaxis in tonsillectomy patients. Arzneimittelforschung. 2003;53(2):126-32. [Pubmed]
Kolben M, Mandoki E, Ulm K, Freitag K: Randomized trial of cefotiam prophylaxis in the prevention of postoperative infectious morbidity after elective cesarean section. Eur J Clin Microbiol Infect Dis. 2001 Jan;20(1):40-2. [Pubmed]
Shimizu S, Chen KR, Miyakawa S: Cefotiam-induced contact urticaria syndrome: an occupational condition in Japanese nurses. Dermatology. 1996;192(2):174-6. [Pubmed]
External Links
Wikipedia
Toronto Research Chemicals -  C243005 external link
Cephalosporin Antibiotic.

参考文献

参考文献

供应商提供 Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • Muller R, Bottger C, Wichmann G: Suitability of cefotiam and cefuroxime axetil for the perioperative short-term prophylaxis in tonsillectomy patients. Arzneimittelforschung. 2003;53(2):126-32. Pubmed
  • Kolben M, Mandoki E, Ulm K, Freitag K: Randomized trial of cefotiam prophylaxis in the prevention of postoperative infectious morbidity after elective cesarean section. Eur J Clin Microbiol Infect Dis. 2001 Jan;20(1):40-2. Pubmed
  • Shimizu S, Chen KR, Miyakawa S: Cefotiam-induced contact urticaria syndrome: an occupational condition in Japanese nurses. Dermatology. 1996;192(2):174-6. Pubmed
  • Murata, H., et al.: J. Hepatol., 38, 573 (2003)
  • Osawa, M., et al.: Legal Med., 10, 143 (2003)
  • Fliri, A., et al.: J. Med. Chem., 52, 8038 (2003)
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专利

专利

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