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

• ChemBase编号: 735693
• 分子式: C20H28N4O4
• 平均质量: 388.46072
• 单一同位素质量: 388.2110554
• SMILES: c12C(=O)N(Cc1nc(c(c2)CNC(=O)C(NC(=O)C)(C)C)OC)C1CCCC1
• Canonical SMILES: COc1nc2CN(C(=O)c2cc1CNC(=O)C(NC(=O)C)(C)C)C1CCCC1
• InChI: InChI=1S/C20H28N4O4/c1-12(25)23-20(2,3)19(27)21-10-13-9-15-16(22-17(13)28-4)11-24(18(15)26)14-7-5-6-8-14/h9,14H,5-8,10-11H2,1-4H3,(H,21,27)(H,23,25)
• InChIKey: SJBOYEAZENQTEU-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)-2-acetamido-2-methylpropanamide
• IUPAC传统名: N-({6-cyclopentyl-2-methoxy-5-oxo-7H-pyrrolo[3,4-b]pyridin-3-yl}methyl)-2-acetamido-2-methylpropanamide
• 别名: 2-(acetylamino)-N-[(6-cyclopentyl-2-methoxy-5-oxo-6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-3-yl)methyl]-2-methylpropanamide

理论计算性质

JChem

• Acid pKa: 11.902381
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.5186129
• LogD (pH = 7.4): 0.5186029
• Log P: 0.51861507
• 摩尔折射率: 103.9231 cm^3
• 极化性: 39.739815 Å^3
• 极化表面积: 100.63 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.28
• LOG S: -3.58
• 极化表面积: 100.63 Å^2
• 可自由旋转的化学键: 6