3-(5-chloro-2,4-dimethoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid

• ChemBase编号: 121453
• 分子式: C17H16ClNO6
• 平均质量: 365.76504
• 单一同位素质量: 365.06661492
• SMILES: N1(C(=O)C2C3(OC(C2C(=O)O)C=C3)C1)c1cc(c(cc1OC)OC)Cl
• Canonical SMILES: COc1cc(OC)c(cc1N1CC23C(C1=O)C(C(O2)C=C3)C(=O)O)Cl
• InChI: InChI=1S/C17H16ClNO6/c1-23-11-6-12(24-2)9(5-8(11)18)19-7-17-4-3-10(25-17)13(16(21)22)14(17)15(19)20/h3-6,10,13-14H,7H2,1-2H3,(H,21,22)
• InChIKey: AFQKCAKHRSIRMH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(5-chloro-2,4-dimethoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.0^1,^5]dec-8-ene-6-carboxylic acid
• IUPAC传统名: 3-(5-chloro-2,4-dimethoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.0^1,^5]dec-8-ene-6-carboxylic acid
• 别名: (6R,7S,7aR)-2-(5-chloro-2,4-dimethoxyphenyl)-1-oxo-1,2,3,6,7,7a-hexahydro-3a,6-epoxyisoindole-7-carboxylic acid

登记号

• PubChem SID: 162215806
• PubChem CID: 665036

理论计算性质

• Acid pKa: 3.5448406
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.8463363
• LogD (pH = 7.4): -2.2593133
• Log P: 1.1021895
• 摩尔折射率: 87.4603 cm^3
• 极化性: 33.978718 Å^3
• 极化表面积: 85.3 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true