CAS 104376-79-6|disodium bis((6R,7R)-7-[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetamido]-3-{[(2-methyl-5,6-dioxo-1-sodio-1,2,5,6-tetrahydro-1,2,4-triazin-3-yl)sulfanyl]methyl}-8-oxo-5-th...

基本信息

化学结构

分子式

C₃₆H₄₆N₁₆Na₄O₂₁S₆

分子量

1323.19412

精确质量

1322.0938457

电荷

InChI

InChI=1S/2C18H18N8O7S3.4Na.7H2O/c2*1-25-18(22-12(28)13(29)23-25)36-4-6-3-34-15-9(14(30)26(15)10(6)16(31)32)21-11(27)8(24-33-2)7-5-35-17(19)20-7;;;;;;;;;;;/h2*5,9,15H,3-4H2,1-2H3,(H5,19,20,21,23,27,29,31,32);;;;;7*1H2/q;;4*+1;;;;;;;/p-4/b2*24-8-;;;;;;;;;;;/t2*9-,15-;;;;;;;;;;;/m11.........../s1

InChIKey

PMRZKYOXTPBIQF-MAODNAKNSA-J

Canonic Smiles

CO/N=C(/c1csc(n1)N)\C(=O)N[C@@H]1C(=O)N2[C@@H]1SCC(=C2C(=O)[O-])CSc1nc(=O)c(=O)n(n1C)[Na].CO/N=C(/c1csc(n1)N)\C(=O)N[C@@H]1C(=O)N2[C@@H]1SCC(=C2C(=O)[O-])CSc1nc(=O)c(=O)n(n1C)[Na].O.O.O.O.O.O.O.[Na+].[Na+]

Isomeric Smiles

Cn1n(c(=O)c(=O)nc1SCC1=C(N2C(=O)[C@H]([C@H]2SC1)NC(=O)/C(=N\OC)/c1nc(sc1)N)C(=O)[O-])[Na].Cn1n(c(=O)c(=O)nc1SCC1=C(N2C(=O)[C@H]([C@H]2SC1)NC(=O)/C(=N\OC)/c1nc(sc1)N)C(=O)[O-])[Na].O.O.O.O.O.O.O.[Na+].[Na+]

计算属性

JChem

Acid pKa

3.0745335

质子受体

质子供体

LogD (pH = 5.5)

-4.576532

LogD (pH = 7.4)

-5.778621

Log P

-3.4913027

摩尔折射率

138.5038

极化性

50.143932

极化表面积

203.02

可自由旋转的化学键

里宾斯基五规则

false

数据来源

学术数据

产品目录

数据来源

名称和标识

IUPAC传统名

disodium bis((6R,7R)-7-[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetamido]-3-{[(2-methyl-5,6-dioxo-1-sodio-1,2,4-triazin-3-yl)sulfanyl]methyl}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate) heptahydrate

IUPAC标准名

disodium bis((6R,7R)-7-[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetamido]-3-{[(2-methyl-5,6-dioxo-1-sodio-1,2,5,6-tetrahydro-1,2,4-triazin-3-yl)sulfanyl]methyl}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate) heptahydrate

别名

Ceftriaxone disodium salt hemi(heptahydrate)

名称和标识

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EC号

CAS号

MDL号

PubChem SID

PubChem CID

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化合物性质

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描述信息

Sigma Aldrich

C5793

Application
Ceftriaxone is used to study drug-induced immune hemolytic anemias 1, prophylactic strategies to reduce neonatal encephalopathy 2, pentylenetetrazole-evoked convulsions 3, the effect of expression, binding, and inhibition of PDP1 and other penicillin-binding proteins (PBPs) on bacterial cell wall mucopeptide synthesis.
Biochem/physiol Actions
Ceftriaxone is a third-generation cephalosporin antibiotic that disrupts the synthesis of the peptidoglycan layer of bacterial cell walls. It is effective against gram-positive and gram-negative bacteria. Ceftriaxone is thought to increase EAAT2 pump expression in the central nervous system and to reduce glutamatergic toxicity4.

描述信息

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生物活性

PubChem BioAssay

生物活性