6-{1-oxaspiro[4.4]nonan-3-yl}-5H,6H,7H-pyrrolo[3,4-b]pyridin-5-one

• ChemBase编号: 468951
• 分子式: C15H18N2O2
• 平均质量: 258.31562
• 单一同位素质量: 258.13682783
• SMILES: N1(C(=O)c2c(C1)nccc2)C1CC2(OC1)CCCC2
• Canonical SMILES: O=C1N(Cc2c1cccn2)C1COC2(C1)CCCC2
• InChI: InChI=1S/C15H18N2O2/c18-14-12-4-3-7-16-13(12)9-17(14)11-8-15(19-10-11)5-1-2-6-15/h3-4,7,11H,1-2,5-6,8-10H2
• InChIKey: OMIWBOKIMNQVST-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{1-oxaspiro[4.4]nonan-3-yl}-5H,6H,7H-pyrrolo[3,4-b]pyridin-5-one
• IUPAC传统名: 6-{1-oxaspiro[4.4]nonan-3-yl}-7H-pyrrolo[3,4-b]pyridin-5-one
• 别名: 6-(1-oxaspiro[4.4]non-3-yl)-6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-5-one

理论计算性质

JChem

• Acid pKa: 13.964729
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.065377
• LogD (pH = 7.4): 1.0659544
• Log P: 1.065962
• 摩尔折射率: 70.7182 cm^3
• 极化性: 27.349874 Å^3
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 0.83
• LOG S: -1.79
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 1