(1S,2S)-1-carboxy-2-methyl-1-{[(1E)-3-oxoprop-1-en-1-yl]amino}-3-(1H-1,2,3-triazol-1-yl)propane-2-sulfonyl

• ChemBase编号: 3123
• 分子式: C10H13N4O5S
• 平均质量: 301.29902
• 单一同位素质量: 301.06066554
• SMILES: C[C@](Cn1ccnn1)([C@@H](N/C=C/C=O)C(=O)O)[S](=O)=O
• Canonical SMILES: O=C/C=C/N[C@H]([C@@]([S](=O)=O)(Cn1ccnn1)C)C(=O)O
• InChI: InChI=1S/C10H13N4O5S/c1-10(20(18)19,7-14-5-4-12-13-14)8(9(16)17)11-3-2-6-15/h2-6,8,11H,7H2,1H3,(H,16,17)/b3-2+/t8-,10-/m0/s1
• InChIKey: JUNWSLGCXPTCAU-QZWDGIGVSA-N

名称和登记号

名称

• IUPAC标准名: (1S,2S)-1-carboxy-2-methyl-1-{[(1E)-3-oxoprop-1-en-1-yl]amino}-3-(1H-1,2,3-triazol-1-yl)propane-2-sulfonyl
• IUPAC传统名: (1S,2S)-1-carboxy-2-methyl-1-{[(1E)-3-oxoprop-1-en-1-yl]amino}-3-(1,2,3-triazol-1-yl)propane-2-sulfonyl
• 别名: Tazobactam Trans-Enamine Intermediate; Tazobactam Intermediate

登记号

• PubChem SID: 46508340; 46508933; 160966567
• PubChem CID: 46936678

理论计算性质

JChem

• Acid pKa: 3.3000076
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): -3.8095508
• LogD (pH = 7.4): -5.0854583
• Log P: -1.8045961
• 摩尔折射率: 78.6328 cm^3
• 极化性: 26.568949 Å^3
• 极化表面积: 131.25 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: -1.02
• LOG S: -2.15
• 溶解度: 2.14e+00 g/l

详细说明

DrugBank - DB03834

Drug information: experimental

DrugBank - DB03445

Drug information: experimental