3-[(1-ethylpyrrolidin-2-yl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid

• ChemBase编号: 121736
• 分子式: C16H22N2O4
• 平均质量: 306.35688
• 单一同位素质量: 306.15795719
• SMILES: C12C3(OC(C2C(=O)O)C=C3)CN(C1=O)CC1N(CCC1)CC
• Canonical SMILES: CCN1CCCC1CN1CC23C(C1=O)C(C(O3)C=C2)C(=O)O
• InChI: InChI=1S/C16H22N2O4/c1-2-17-7-3-4-10(17)8-18-9-16-6-5-11(22-16)12(15(20)21)13(16)14(18)19/h5-6,10-13H,2-4,7-9H2,1H3,(H,20,21)
• InChIKey: VFTQFIAOSCQNOF-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 162216089
• PubChem CID: 4914668

理论计算性质

• Acid pKa: 3.8584836
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.7390432
• LogD (pH = 7.4): -2.750178
• Log P: -2.734046
• 摩尔折射率: 79.9304 cm^3
• 极化性: 31.041601 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