(1S,7R)-3-(3-methoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid

• ChemBase编号: 119475
• 分子式: C16H15NO5
• 平均质量: 301.294
• 单一同位素质量: 301.09502259
• SMILES: C12C(=O)N(C[C@]31O[C@H](C2C(=O)O)C=C3)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)N1C[C@@]23C(C1=O)C([C@@H](O3)C=C2)C(=O)O
• InChI: InChI=1S/C16H15NO5/c1-21-10-4-2-3-9(7-10)17-8-16-6-5-11(22-16)12(15(19)20)13(16)14(17)18/h2-7,11-13H,8H2,1H3,(H,19,20)/t11-,12?,13?,16-/m1/s1
• InChIKey: WDXKXEGGFYAZRU-NEQJSVFRSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 162107615
• PubChem CID: 16394568

理论计算性质

• Acid pKa: 3.6715555
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.1704677
• LogD (pH = 7.4): -2.660894
• Log P: 0.6558162
• 摩尔折射率: 76.1923 cm^3
• 极化性: 29.4705 Å^3
• 极化表面积: 76.07 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true