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

• ChemBase编号: 853313
• 分子式: C17H23N3O4
• 平均质量: 333.38222
• 单一同位素质量: 333.16885623
• SMILES: c12C(=O)N(Cc1nc(c(c2)CNC(=O)CCO)OC)C1CCCC1
• Canonical SMILES: OCCC(=O)NCc1cc2c(nc1OC)CN(C2=O)C1CCCC1
• InChI: InChI=1S/C17H23N3O4/c1-24-16-11(9-18-15(22)6-7-21)8-13-14(19-16)10-20(17(13)23)12-4-2-3-5-12/h8,12,21H,2-7,9-10H2,1H3,(H,18,22)
• InChIKey: GITXTVLHCBEAFJ-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)-3-hydroxypropanamide
• IUPAC传统名: N-({6-cyclopentyl-2-methoxy-5-oxo-7H-pyrrolo[3,4-b]pyridin-3-yl}methyl)-3-hydroxypropanamide
• 别名: N-[(6-cyclopentyl-2-methoxy-5-oxo-6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-3-yl)methyl]-3-hydroxypropanamide

理论计算性质

JChem

• Acid pKa: 13.940156
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.042130906
• LogD (pH = 7.4): 0.042132717
• Log P: 0.042132866
• 摩尔折射率: 88.314 cm^3
• 极化性: 33.632385 Å^3
• 极化表面积: 91.76 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: -0.71
• LOG S: -2.33
• 极化表面积: 91.76 Å^2
• 可自由旋转的化学键: 6