(2S)-2-[(1R)-1-[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-[(1-carboxy-1-methylethoxy)imino]acetamido]-2-oxoethyl]-5-methylidene-5,6-dihydro-2H-1,3-thiazine-4-carboxylic acid

• ChemBase编号: 3198
• 分子式: C17H19N5O7S2
• 平均质量: 469.49206
• 单一同位素质量: 469.07258997
• SMILES: CC(C)(O/N=C(/C(=O)N[C@H](C=O)[C@@H]1SCC(=C)C(=N1)C(=O)O)\c1csc(N)n1)C(=O)O
• Canonical SMILES: O=C[C@H]([C@@H]1SCC(=C)C(=N1)C(=O)O)NC(=O)/C(=N/OC(C(=O)O)(C)C)/c1csc(n1)N
• InChI: InChI=1S/C17H19N5O7S2/c1-7-5-30-13(21-10(7)14(25)26)8(4-23)19-12(24)11(9-6-31-16(18)20-9)22-29-17(2,3)15(27)28/h4,6,8,13H,1,5H2,2-3H3,(H2,18,20)(H,19,24)(H,25,26)(H,27,28)/b22-11+/t8-,13+/m1/s1
• InChIKey: VEHPZKIFULQYFS-BQFDAFGASA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-[(1R)-1-[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-[(1-carboxy-1-methylethoxy)imino]acetamido]-2-oxoethyl]-5-methylidene-5,6-dihydro-2H-1,3-thiazine-4-carboxylic acid
• IUPAC传统名: @acylated ceftazidime
• 别名: Acylated Ceftazidime

登记号

• PubChem SID: 160966642; 46508439
• PubChem CID: 46936705

理论计算性质

JChem

• Acid pKa: 2.5620878
• 质子受体: 11
• 质子供体: 4
• LogD (pH = 5.5): -2.7781188
• LogD (pH = 7.4): -5.2233233
• Log P: 0.6321751
• 摩尔折射率: 109.9282 cm^3
• 极化性: 41.951458 Å^3
• 极化表面积: 193.63 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

ALOGPS 2.1

• Log P: 0.37
• LOG S: -4.09
• 溶解度: 3.79e-02 g/l

详细说明

DrugBank - DB03530

Drug information: experimental