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

• ChemBase编号: 641592
• 分子式: C21H23N3O4
• 平均质量: 381.42502
• 单一同位素质量: 381.16885623
• SMILES: c12C(=O)N(Cc1nc(c(c2)CNC(=O)c1c(O)cccc1)OC)C1CCCC1
• Canonical SMILES: COc1nc2CN(C(=O)c2cc1CNC(=O)c1ccccc1O)C1CCCC1
• InChI: InChI=1S/C21H23N3O4/c1-28-20-13(11-22-19(26)15-8-4-5-9-18(15)25)10-16-17(23-20)12-24(21(16)27)14-6-2-3-7-14/h4-5,8-10,14,25H,2-3,6-7,11-12H2,1H3,(H,22,26)
• InChIKey: NCNJQVWRDFZZFJ-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-hydroxybenzamide
• IUPAC传统名: N-({6-cyclopentyl-2-methoxy-5-oxo-7H-pyrrolo[3,4-b]pyridin-3-yl}methyl)-2-hydroxybenzamide
• 别名: N-[(6-cyclopentyl-2-methoxy-5-oxo-6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-3-yl)methyl]-2-hydroxybenzamide

理论计算性质

JChem

• Acid pKa: 8.189886
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.8220956
• LogD (pH = 7.4): 2.758192
• Log P: 2.8229773
• 摩尔折射率: 104.5638 cm^3
• 极化性: 39.279232 Å^3
• 极化表面积: 91.76 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: 5
• 质子供体: 2
• Log P: 2.79
• LOG S: -3.78
• 极化表面积: 91.76 Å^2
• 可自由旋转的化学键: 5