sodium (2S,5R,6R)-6-[3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-amido]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

• ChemBase编号: 169024
• 分子式: C19H16ClFN3NaO5S
• 平均质量: 475.8536132
• 单一同位素质量: 475.03809181
• SMILES: [C@H]1(C(=O)N2[C@@H]1SC([C@@H]2C(=O)[O-])(C)C)NC(=O)c1c(noc1C)c1c(cccc1Cl)F.[Na+]
• Canonical SMILES: O=C1[C@@H](NC(=O)c2c(C)onc2c2c(F)cccc2Cl)[C@@H]2N1[C@@H](C(=O)[O-])C(S2)(C)C.[Na+]
• InChI: InChI=1S/C19H17ClFN3O5S.Na/c1-7-10(12(23-29-7)11-8(20)5-4-6-9(11)21)15(25)22-13-16(26)24-14(18(27)28)19(2,3)30-17(13)24;/h4-6,13-14,17H,1-3H3,(H,22,25)(H,27,28);/q;+1/p-1/t13-,14+,17-;/m1./s1
• InChIKey: OTEANHMVDHZOPB-SLINCCQESA-M

名称和登记号

名称

• IUPAC标准名: sodium (2S,5R,6R)-6-[3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-amido]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
• IUPAC传统名: sodium flucloxacillin(1-)
• 别名: (2S,5R,6R)-6-[[[3-(2-Chloro-6-fluorophenyl)-5-methyl-4-isoxazolyl]carbonyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic Acid Sodium; Floxacillin Sodium; Floxapen Sodium; Staphylex Sodium; Flucloxacillin Sodium

登记号

• CAS号: 1847-24-1
• PubChem SID: 162263156
• PubChem CID: 23667629

理论计算性质

• Acid pKa: 3.7475462
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.6915611
• LogD (pH = 7.4): -0.841252
• Log P: 2.4444416
• 摩尔折射率: 117.6906 cm^3
• 极化性: 41.600456 Å^3
• 极化表面积: 115.57 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Water
• 外观: White Solid
• 熔点: 176-178°C

安全信息

• 保存条件: -20°C Freezer

详细说明

Toronto Research Chemicals - F419200

Flucloxacillin, a new semisynthetic penicillin.

参考文献

• Markovich, M., et al.: Antibiot. Med. Biotekhnol., 31, 603 (1986)
• Rahman, M., et al.: Biochem. Pharmacol., 46, 1721 (1986)
• Silva, D., et al.: Med. Biol. Res., 37, 963 (1986)