6-[(5-cyclopentyl-1,2,4-oxadiazol-3-yl)methyl]-5H,6H,7H-pyrrolo[3,4-b]pyridin-5-one

• ChemBase编号: 635485
• 分子式: C15H16N4O2
• 平均质量: 284.31314
• 单一同位素质量: 284.12732577
• SMILES: N1(C(=O)c2c(C1)nccc2)Cc1nc(on1)C1CCCC1
• Canonical SMILES: O=C1N(Cc2noc(n2)C2CCCC2)Cc2c1cccn2
• InChI: InChI=1S/C15H16N4O2/c20-15-11-6-3-7-16-12(11)8-19(15)9-13-17-14(21-18-13)10-4-1-2-5-10/h3,6-7,10H,1-2,4-5,8-9H2
• InChIKey: TVYMHEDEVAOWGC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(5-cyclopentyl-1,2,4-oxadiazol-3-yl)methyl]-5H,6H,7H-pyrrolo[3,4-b]pyridin-5-one
• IUPAC传统名: 6-[(5-cyclopentyl-1,2,4-oxadiazol-3-yl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one
• 别名: 6-[(5-cyclopentyl-1,2,4-oxadiazol-3-yl)methyl]-6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-5-one

理论计算性质

JChem

• Acid pKa: 13.956625
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.6847292
• LogD (pH = 7.4): 1.6853087
• Log P: 1.6853162
• 摩尔折射率: 76.5866 cm^3
• 极化性: 28.370527 Å^3
• 极化表面积: 72.12 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.77
• LOG S: -1.93
• 极化表面积: 72.12 Å^2
• 可自由旋转的化学键: 3