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

• ChemBase编号: 434654
• 分子式: C19H26N4O4
• 平均质量: 374.43414
• 单一同位素质量: 374.19540533
• SMILES: c12C(=O)N(Cc1nc(c(c2)CNC(=O)CCC(=O)NC)OC)C1CCCC1
• Canonical SMILES: CNC(=O)CCC(=O)NCc1cc2C(=O)N(Cc2nc1OC)C1CCCC1
• InChI: InChI=1S/C19H26N4O4/c1-20-16(24)7-8-17(25)21-10-12-9-14-15(22-18(12)27-2)11-23(19(14)26)13-5-3-4-6-13/h9,13H,3-8,10-11H2,1-2H3,(H,20,24)(H,21,25)
• InChIKey: DQVNKTQGOIQAEA-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)-N-methylbutanediamide
• IUPAC传统名: N'-({6-cyclopentyl-2-methoxy-5-oxo-7H-pyrrolo[3,4-b]pyridin-3-yl}methyl)-N-methylsuccinamide
• 别名: N-[(6-cyclopentyl-2-methoxy-5-oxo-6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-3-yl)methyl]-N'-methylsuccinamide

理论计算性质

JChem

• Acid pKa: 13.902577
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.13603762
• LogD (pH = 7.4): -0.13603579
• Log P: -0.13603562
• 摩尔折射率: 99.5246 cm^3
• 极化性: 37.908443 Å^3
• 极化表面积: 100.63 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.72
• LOG S: -2.62
• 极化表面积: 100.63 Å^2
• 可自由旋转的化学键: 7