N-({6-cyclopentyl-2-methoxy-5-oxo-5H,6H,7H-pyrrolo[3,4-b]pyridin-3-yl}methyl)-1H-indole-7-carboxamide

• ChemBase编号: 744844
• 分子式: C23H24N4O3
• 平均质量: 404.46166
• 单一同位素质量: 404.18484065
• SMILES: c12C(=O)N(Cc1nc(c(c2)CNC(=O)c1c2[nH]ccc2ccc1)OC)C1CCCC1
• Canonical SMILES: COc1nc2CN(C(=O)c2cc1CNC(=O)c1cccc2c1[nH]cc2)C1CCCC1
• InChI: InChI=1S/C23H24N4O3/c1-30-22-15(12-25-21(28)17-8-4-5-14-9-10-24-20(14)17)11-18-19(26-22)13-27(23(18)29)16-6-2-3-7-16/h4-5,8-11,16,24H,2-3,6-7,12-13H2,1H3,(H,25,28)
• InChIKey: PHFMJSRCKAWDOH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({6-cyclopentyl-2-methoxy-5-oxo-5H,6H,7H-pyrrolo[3,4-b]pyridin-3-yl}methyl)-1H-indole-7-carboxamide
• IUPAC传统名: N-({6-cyclopentyl-2-methoxy-5-oxo-7H-pyrrolo[3,4-b]pyridin-3-yl}methyl)-1H-indole-7-carboxamide
• 别名: N-[(6-cyclopentyl-2-methoxy-5-oxo-6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-3-yl)methyl]-1H-indole-7-carboxamide

理论计算性质

JChem

• Acid pKa: 13.612978
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.5753026
• LogD (pH = 7.4): 2.5753043
• Log P: 2.5753045
• 摩尔折射率: 113.6694 cm^3
• 极化性: 43.842777 Å^3
• 极化表面积: 87.32 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.37
• LOG S: -4.17
• 极化表面积: 87.32 Å^2
• 可自由旋转的化学键: 5