sodium (6R,7R)-3-(hydroxymethyl)-8-oxo-7-{2-[(2H4)pyridin-4-ylsulfanyl]acetamido}-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

• ChemBase编号: 166188
• 分子式: C15H14N3NaO5S2
• 平均质量: 403.40853
• 单一同位素质量: 403.02725684
• SMILES: [C@H]1(C(=O)N2[C@@H]1SCC(=C2C(=O)[O-])CO)NC(=O)CSc1ccncc1.[Na+]
• Canonical SMILES: OCC1=C(C(=O)[O-])N2[C@H](SC1)[C@@H](C2=O)NC(=O)CSc1ccncc1.[Na+]
• InChI: InChI=1S/C15H15N3O5S2.Na/c19-5-8-6-25-14-11(13(21)18(14)12(8)15(22)23)17-10(20)7-24-9-1-3-16-4-2-9;/h1-4,11,14,19H,5-7H2,(H,17,20)(H,22,23);/q;+1/p-1/t11-,14-;/m1./s1
• InChIKey: XYXWZYPKYXORJY-GBWFEORMSA-M

名称和登记号

名称

• IUPAC标准名: sodium (6R,7R)-3-(hydroxymethyl)-8-oxo-7-{2-[(^2H₄)pyridin-4-ylsulfanyl]acetamido}-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• IUPAC传统名: sodium (6R,7R)-3-(hydroxymethyl)-8-oxo-7-{2-[(^2H₄)pyridin-4-ylsulfanyl]acetamido}-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• 别名: (6R,7R)-3-(Hydroxymethyl)-8-oxo-7-[[2-(4-pyridinylthio)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic Acid-d6 Sodium Salt; (6R-trans)-3-(Hydroxymethyl)-8-oxo-7-[[(4-pyridinylthio)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic Acid-d6 Sodium Salt; Deacetylcephapirin-d6 Sodium Salt; Desacetyl Cephapirin-d6 Sodium Salt (Major)

登记号

• PubChem SID: 162260321
• PubChem CID: 71315607

理论计算性质

• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 3.548214
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.0297914
• LogD (pH = 7.4): -4.5705376
• Log P: -2.4399948
• 摩尔折射率: 104.1163 cm^3
• 极化性: 35.873672 Å^3
• 极化表面积: 122.66 Å^2

分子性质

理化性质

• 溶解度: DMSO; Water
• 外观: Pale Beige Solid
• 熔点: 160-165°C (dec.)

安全信息

• 保存条件: -20°C Freezer

详细说明

Toronto Research Chemicals - D288972

A labelled metabolite of Cephapirin (C261500) in bovine milk.

参考文献

• Moats, W., et al.: J. Agric. Food Chem., 48, 498 (2000)