6-[1-(4-fluorophenyl)-2-methylpropan-2-yl]-5H,6H,7H-pyrrolo[3,4-b]pyridin-5-one

• ChemBase编号: 766040
• 分子式: C17H17FN2O
• 平均质量: 284.3280832
• 单一同位素质量: 284.13249139
• SMILES: N1(C(=O)c2c(C1)nccc2)C(Cc1ccc(F)cc1)(C)C
• Canonical SMILES: Fc1ccc(cc1)CC(N1Cc2c(C1=O)cccn2)(C)C
• InChI: InChI=1S/C17H17FN2O/c1-17(2,10-12-5-7-13(18)8-6-12)20-11-15-14(16(20)21)4-3-9-19-15/h3-9H,10-11H2,1-2H3
• InChIKey: PETLBQOWBXHFNT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.961701
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.7386694
• LogD (pH = 7.4): 2.7392454
• Log P: 2.739253
• 摩尔折射率: 79.4463 cm^3
• 极化性: 29.987658 Å^3
• 极化表面积: 33.2 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: 2
• 质子供体: 0
• Log P: 2.77
• LOG S: -3.64
• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 3