methyl 4-(methylsulfanyl)-2-{5-oxo-5H,6H,7H-pyrrolo[3,4-b]pyridin-6-yl}butanoate

• ChemBase编号: 633240
• 分子式: C13H16N2O3S
• 平均质量: 280.34274
• 单一同位素质量: 280.08816338
• SMILES: N1(C(=O)c2c(C1)nccc2)C(C(=O)OC)CCSC
• Canonical SMILES: CSCCC(N1Cc2c(C1=O)cccn2)C(=O)OC
• InChI: InChI=1S/C13H16N2O3S/c1-18-13(17)11(5-7-19-2)15-8-10-9(12(15)16)4-3-6-14-10/h3-4,6,11H,5,7-8H2,1-2H3
• InChIKey: WRAKMMDZDLYTKM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-(methylsulfanyl)-2-{5-oxo-5H,6H,7H-pyrrolo[3,4-b]pyridin-6-yl}butanoate
• IUPAC传统名: methyl 4-(methylsulfanyl)-2-{5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl}butanoate
• 别名: methyl 4-(methylthio)-2-(5-oxo-5,7-dihydro-6H-pyrrolo[3,4-b]pyridin-6-yl)butanoate

理论计算性质

JChem

• Acid pKa: 13.935639
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.7297553
• LogD (pH = 7.4): 0.73032755
• Log P: 0.730335
• 摩尔折射率: 73.2416 cm^3
• 极化性: 28.289776 Å^3
• 极化表面积: 59.5 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.63
• LOG S: -1.78
• 极化表面积: 59.5 Å^2
• 可自由旋转的化学键: 6