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

• ChemBase编号: 121422
• 分子式: C18H19NO5
• 平均质量: 329.34716
• 单一同位素质量: 329.12632271
• SMILES: C12C(=O)N(CC31OC(C2C(=O)O)C=C3)C(c1ccc(cc1)OC)C
• Canonical SMILES: COc1ccc(cc1)C(N1CC23C(C1=O)C(C(O3)C=C2)C(=O)O)C
• InChI: InChI=1S/C18H19NO5/c1-10(11-3-5-12(23-2)6-4-11)19-9-18-8-7-13(24-18)14(17(21)22)15(18)16(19)20/h3-8,10,13-15H,9H2,1-2H3,(H,21,22)
• InChIKey: REKWHZMALYIKHA-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 162215775
• PubChem CID: 655812

理论计算性质

• Acid pKa: 4.0095563
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.36140314
• LogD (pH = 7.4): -2.014657
• Log P: 1.1389059
• 摩尔折射率: 85.4461 cm^3
• 极化性: 33.138893 Å^3
• 极化表面积: 76.07 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true