methyl 8,8-dioxo-8λ6-thia-2,3,5,7-tetraazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaene-11-carboxylate

• ChemBase编号: 273037
• 分子式: C10H8N4O4S
• 平均质量: 280.25992
• 单一同位素质量: 280.02662576
• SMILES: S1(=O)(=O)Nc2n(c3c1cc(C(=O)OC)cc3)ncn2
• Canonical SMILES: COC(=O)c1ccc2c(c1)S(=O)(=O)Nc1n2ncn1
• InChI: InChI=1S/C10H8N4O4S/c1-18-9(15)6-2-3-7-8(4-6)19(16,17)13-10-11-5-12-14(7)10/h2-5H,1H3,(H,11,12,13)
• InChIKey: WAESBCLYEIRYIJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 8,8-dioxo-8λ^6-thia-2,3,5,7-tetraazatricyclo[7.4.0.0^2,^6]trideca-1(9),3,5,10,12-pentaene-11-carboxylate
• IUPAC传统名: methyl 8,8-dioxo-8λ^6-thia-2,3,5,7-tetraazatricyclo[7.4.0.0^2,^6]trideca-1(9),3,5,10,12-pentaene-11-carboxylate
• 别名: methyl 8,8-dioxo-8$l^{6}-thia-2,3,5,7-tetraazatricyclo[7.4.0.0^{2,6}]trideca-1(9),3,5,10,12-pentaene-11-carboxylate

登记号

• MDL号: MFCD20233440
• PubChem SID: 164328947
• PubChem CID: 54592725

理论计算性质

• Acid pKa: 5.4153266
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.28563118
• LogD (pH = 7.4): -0.3349686
• Log P: 0.5746911
• 摩尔折射率: 65.8666 cm^3
• 极化性: 25.639435 Å^3
• 极化表面积: 103.18 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 0.325

产品相关信息

• 纯度: 95%