7-fluoro-3-({5-oxo-5H,6H,7H-pyrrolo[3,4-b]pyridin-6-yl}methyl)-1,2-dihydroquinolin-2-one

• ChemBase编号: 377153
• 分子式: C17H12FN3O2
• 平均质量: 309.2944832
• 单一同位素质量: 309.09135486
• SMILES: N1(C(=O)c2c(C1)nccc2)Cc1c(=O)[nH]c2c(c1)ccc(c2)F
• Canonical SMILES: Fc1ccc2c(c1)[nH]c(=O)c(c2)CN1Cc2c(C1=O)cccn2
• InChI: InChI=1S/C17H12FN3O2/c18-12-4-3-10-6-11(16(22)20-14(10)7-12)8-21-9-15-13(17(21)23)2-1-5-19-15/h1-7H,8-9H2,(H,20,22)
• InChIKey: VMQJGUSJMNDPFC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-fluoro-3-({5-oxo-5H,6H,7H-pyrrolo[3,4-b]pyridin-6-yl}methyl)-1,2-dihydroquinolin-2-one
• IUPAC传统名: 7-fluoro-3-({5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl}methyl)-1H-quinolin-2-one
• 别名: 7-fluoro-3-[(5-oxo-5,7-dihydro-6H-pyrrolo[3,4-b]pyridin-6-yl)methyl]quinolin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 13.038709
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2588803
• LogD (pH = 7.4): 1.2594573
• Log P: 1.2594657
• 摩尔折射率: 84.1714 cm^3
• 极化性: 30.337084 Å^3
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.55
• LOG S: -1.93
• 极化表面积: 66.06 Å^2
• 可自由旋转的化学键: 2