3-{[4-(dimethylamino)phenyl]methyl}-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid

• ChemBase编号: 121455
• 分子式: C18H20N2O4
• 平均质量: 328.3624
• 单一同位素质量: 328.14230713
• SMILES: C12C3(OC(C2C(=O)O)C=C3)CN(C1=O)Cc1ccc(N(C)C)cc1
• Canonical SMILES: CN(c1ccc(cc1)CN1CC23C(C1=O)C(C(O3)C=C2)C(=O)O)C
• InChI: InChI=1S/C18H20N2O4/c1-19(2)12-5-3-11(4-6-12)9-20-10-18-8-7-13(24-18)14(17(22)23)15(18)16(20)21/h3-8,13-15H,9-10H2,1-2H3,(H,22,23)
• InChIKey: WBLRWQFVVHCCLM-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 162215808
• PubChem CID: 2772070

理论计算性质

• Acid pKa: 4.047529
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.4818518
• LogD (pH = 7.4): -2.0910132
• Log P: -0.15209943
• 摩尔折射率: 88.9927 cm^3
• 极化性: 33.585907 Å^3
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true