(7S)-2-(carboxyformamido)-7-{[(1,1-dioxo-1$l^{6},2-benzothiazol-3-yl)oxy]methyl}-4H,5H,7H-thieno[2,3-c]pyran-3-carboxylic acid

• ChemBase编号: 2540
• 分子式: C18H14N2O9S2
• 平均质量: 466.44176
• 单一同位素质量: 466.01407204
• SMILES: O1[C@H](c2c(CC1)c(c(s2)NC(=O)C(=O)O)C(=O)O)COC1=NS(=O)(=O)c2c1cccc2
• Canonical SMILES: OC(=O)C(=O)Nc1sc2c(c1C(=O)O)CCO[C@H]2COC1=NS(=O)(=O)c2c1cccc2
• InChI: InChI=1S/C18H14N2O9S2/c21-14(18(24)25)19-16-12(17(22)23)9-5-6-28-10(13(9)30-16)7-29-15-8-3-1-2-4-11(8)31(26,27)20-15/h1-4,10H,5-7H2,(H,19,21)(H,22,23)(H,24,25)/t10-/m0/s1
• InChIKey: MDYIGSPVMWSFEZ-JTQLQIEISA-N

名称和登记号

名称

• IUPAC标准名: (7S)-2-(carboxyformamido)-7-{[(1,1-dioxo-1$l^{6},2-benzothiazol-3-yl)oxy]methyl}-4H,5H,7H-thieno[2,3-c]pyran-3-carboxylic acid
• IUPAC传统名: (7S)-2-(carboxyformamido)-7-{[(1,1-dioxo-1$l^{6},2-benzothiazol-3-yl)oxy]methyl}-4H,5H,7H-thieno[2,3-c]pyran-3-carboxylic acid
• 别名: 7-(1,1-Dioxo-1h-Benzo[D]Isothiazol-3-Yloxymethyl)-2-(Oxalyl-Amino)-4,7-Dihydro-5h-Thieno[2,3-C]Pyran-3-Carboxylic Acid

登记号

• PubChem SID: 160965990; 46504664
• PubChem CID: 446871

理论计算性质

JChem

• Acid pKa: 1.8844026
• 质子受体: 9
• 质子供体: 3
• LogD (pH = 5.5): -2.7455347
• LogD (pH = 7.4): -4.5259237
• Log P: 2.2900596
• 摩尔折射率: 106.067 cm^3
• 极化性: 40.646194 Å^3
• 极化表面积: 168.66 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 0.81
• LOG S: -4.31
• 溶解度: 2.26e-02 g/l

详细说明

DrugBank - DB02827

Drug information: experimental