(6R,7R)-7-[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetamido]-3-[(5-methyl-2H-1,2,3,4-tetrazol-2-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

• ChemBase编号: 163937
• 分子式: C16H17N9O5S2
• 平均质量: 479.49348
• 单一同位素质量: 479.07940669
• SMILES: [C@H]1(C(=O)N2[C@@H]1SCC(=C2C(=O)O)Cn1nnc(n1)C)NC(=O)/C(=N\OC)/c1csc(n1)N
• Canonical SMILES: CO/N=C(\C(=O)N[C@@H]1C(=O)N2[C@@H]1SCC(=C2C(=O)O)Cn1nnc(n1)C)/c1csc(n1)N
• InChI: InChI=1S/C16H17N9O5S2/c1-6-20-23-24(21-6)3-7-4-31-14-10(13(27)25(14)11(7)15(28)29)19-12(26)9(22-30-2)8-5-32-16(17)18-8/h5,10,14H,3-4H2,1-2H3,(H2,17,18)(H,19,26)(H,28,29)/b22-9-/t10-,14-/m1/s1
• InChIKey: XSPUSVIQHBDITA-RKYNPMAHSA-N

名称和登记号

名称

• IUPAC标准名: (6R,7R)-7-[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetamido]-3-[(5-methyl-2H-1,2,3,4-tetrazol-2-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• IUPAC传统名: cefteram
• 别名: (6R,7R)-7-[[(2Z)-2-(2-Amino-4-thiazolyl)-2-(methoxyimino)acetyl]amino]-3-[(5-methyl-2H-tetrazol-2-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic Acid; Antibiotic Ro 19-5247; Cefterame; Ceftetrame; Cefteram

登记号

• CAS号: 82547-58-8
• PubChem SID: 162258072
• PubChem CID: 6537431

理论计算性质

• Acid pKa: 3.0277681
• 质子受体: 11
• 质子供体: 3
• LogD (pH = 5.5): -2.9628708
• LogD (pH = 7.4): -4.0649633
• Log P: -1.872451
• 摩尔折射率: 125.545 cm^3
• 极化性: 42.067825 Å^3
• 极化表面积: 190.81 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: Dimethylformamide; DMSO; Methanol
• 外观: Pale Yellow Solid
• 熔点: >175°C (dec.)

安全信息

• 保存条件: -20°C Freezer

详细说明

Toronto Research Chemicals - C244275

Orally active cephalosporin antibiotic, antibacterial.

参考文献

• Kasai, M., et al.: J. Antibiot., 52, 491 (1999)
• Sato, Y., et al.: J. Infect. Chemother., 15, 396 (1999)
• Kimura, K., et al.: J. Clin. Microbiol., 48, 1016 (1999)