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

• ChemBase编号: 709339
• 分子式: C18H18N2O2
• 平均质量: 294.34772
• 单一同位素质量: 294.13682783
• SMILES: N1(C(=O)c2c(C1)nccc2)Cc1c(cc2c(c1)CCC2)OC
• Canonical SMILES: COc1cc2CCCc2cc1CN1Cc2c(C1=O)cccn2
• InChI: InChI=1S/C18H18N2O2/c1-22-17-9-13-5-2-4-12(13)8-14(17)10-20-11-16-15(18(20)21)6-3-7-19-16/h3,6-9H,2,4-5,10-11H2,1H3
• InChIKey: AGLHDKWIXPWBEM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.968278
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.460167
• LogD (pH = 7.4): 2.4607449
• Log P: 2.4607525
• 摩尔折射率: 84.7623 cm^3
• 极化性: 31.960514 Å^3
• 极化表面积: 42.43 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: 3
• 质子供体: 0
• Log P: 2.52
• LOG S: -3.5
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 3