ethyl 1-{5-oxo-5H,6H,7H-pyrrolo[3,4-b]pyridin-6-yl}cyclobutane-1-carboxylate

• ChemBase编号: 668817
• 分子式: C14H16N2O3
• 平均质量: 260.28844
• 单一同位素质量: 260.11609238
• SMILES: N1(C(=O)c2c(C1)nccc2)C1(C(=O)OCC)CCC1
• Canonical SMILES: CCOC(=O)C1(CCC1)N1Cc2c(C1=O)cccn2
• InChI: InChI=1S/C14H16N2O3/c1-2-19-13(18)14(6-4-7-14)16-9-11-10(12(16)17)5-3-8-15-11/h3,5,8H,2,4,6-7,9H2,1H3
• InChIKey: BBDOCKHLALROCX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-{5-oxo-5H,6H,7H-pyrrolo[3,4-b]pyridin-6-yl}cyclobutane-1-carboxylate
• IUPAC传统名: ethyl 1-{5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl}cyclobutane-1-carboxylate
• 别名: ethyl 1-(5-oxo-5,7-dihydro-6H-pyrrolo[3,4-b]pyridin-6-yl)cyclobutanecarboxylate

理论计算性质

JChem

• Acid pKa: 13.924387
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.0046533
• LogD (pH = 7.4): 1.0052233
• Log P: 1.0052307
• 摩尔折射率: 68.2596 cm^3
• 极化性: 26.340687 Å^3
• 极化表面积: 59.5 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.2
• LOG S: -2.12
• 极化表面积: 59.5 Å^2
• 可自由旋转的化学键: 4