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154-21-2 分子结构
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(4R)-N-[(1R,2R)-2-hydroxy-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(methylsulfanyl)oxan-2-yl]propyl]-1-methyl-4-propylpyrrolidine-2-carboxamide

ChemBase编号:1403
分子式:C18H34N2O6S
平均质量:406.53736
单一同位素质量:406.21375782
SMILES和InChIs

SMILES:
S([C@H]1O[C@H]([C@H](NC(=O)C2N(C[C@@H](C2)CCC)C)[C@H](O)C)[C@H](O)[C@H](O)[C@H]1O)C
Canonical SMILES:
CCC[C@H]1CN(C(C1)C(=O)N[C@@H]([C@H]1O[C@H](SC)[C@@H]([C@H]([C@H]1O)O)O)[C@H](O)C)C
InChI:
InChI=1S/C18H34N2O6S/c1-5-6-10-7-11(20(3)8-10)17(25)19-12(9(2)21)16-14(23)13(22)15(24)18(26-16)27-4/h9-16,18,21-24H,5-8H2,1-4H3,(H,19,25)/t9-,10-,11?,12-,13+,14-,15-,16-,18-/m1/s1
InChIKey:
OJMMVQQUTAEWLP-ISVUEQNNSA-N

引用这个纪录

CBID:1403 http://www.chembase.cn/molecule-1403.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
(4R)-N-[(1R,2R)-2-hydroxy-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(methylsulfanyl)oxan-2-yl]propyl]-1-methyl-4-propylpyrrolidine-2-carboxamide
IUPAC传统名
cillimycin
商标名
Lincocin
Lincocine
Lincolcina
Lincolnensin
Lincomix
Lincomix 20
Pura Ject 100
Mycivin
Lincorex
别名
LCM
Lincomycine
Lincomyocin
Lincomycin hydrochloride
Lincomycin
CAS号
154-21-2
PubChem SID
160964863
46506668
PubChem CID
656509

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
DrugBank DB01627 external link
PubChem 656509 external link
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 12.365502  质子受体
质子供体 LogD (pH = 5.5) -2.7498562 
LogD (pH = 7.4) -0.99001026  Log P -0.3168542 
摩尔折射率 102.6663 cm3 极化性 41.491238 Å3
极化表面积 122.49 Å2 可自由旋转的化学键
里宾斯基五规则 true 
Log P 0.5  LOG S -1.14 
溶解度 2.93e+01 g/l 

分子性质

分子性质

理化性质 生物活性(PubChem)
疏水性(logP)
0.56 [HANSCH,C ET AL. (1995)] expand 查看数据来源

详细说明

详细说明

DrugBank DrugBank
DrugBank -  DB01627 external link
Item Information
Drug Groups approved
Description An antibiotic produced by Streptomyces lincolnensis var. lincolnensis. It has been used in the treatment of staphylococcal, streptococcal, and Bacteroides fragilis infections. [PubChem]
Indication Lincomycin is an antibiotic used in the treatment of staphylococcal, streptococcal, and Bacteroides fragilis infections.
Pharmacology Lincomycin is a lincosamide antibiotic that comes from the yeast Streptomyces lincolnensis. Lincomycin has been shown to be active in vitro against the following microorganisms: Aerobic gram-positive cocci: Streptococcus pyogenes and Viridans group streptococci; Aerobic gram-positive bacilli: Corynebacterium diphtheriae; Anaerobic gram-positive non-sporeforming bacilli: Propionibacterium acnes; Anaerobic gram-positive sporeforming bacilli: Clostridium tetani and Clostridium perfringens.
Affected Organisms
Enteric bacteria and other eubacteria
Biotransformation Presumed hepatic, however metabolites have not been fully characterized.
Absorption Rapidly absorbed from the gastrointestinal tract following oral administration. Approximately 20 to 30% absorbed orally in fasting state; absorption decreased when taken with food.
Half Life The biological half-life after intramuscular or intravenous administration is 5.4 ± 1.0 hours. The serum half-life of lincomycin may be prolonged in patients with severe impairment of renal function compared to patients with normal renal function. In patients with abnormal hepatic function, serum half-life may be twofold longer than in patients with normal hepatic function.
Protein Binding Protein binding decreases with increased plasma concentrations. Range, 28 to 86% (average, 70 to 75%). Albumin is not thought to be the primary binding component.
Elimination Urinary excretion after this dose ranges from 1.8 to 24.8 percent (mean: 3 percent). Tissue level studies indicate that bile is an important route of excretion.
External Links
Wikipedia
RxList
Drugs.com

参考文献

参考文献

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专利

专利

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