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

• ChemBase编号: 352296
• 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)CC1OCCC1)OC)CC
• Canonical SMILES: CCN1Cc2c(C1=O)cc(c(n2)OC)CNC(=O)CC1CCCO1
• InChI: InChI=1S/C17H23N3O4/c1-3-20-10-14-13(17(20)22)7-11(16(19-14)23-2)9-18-15(21)8-12-5-4-6-24-12/h7,12H,3-6,8-10H2,1-2H3,(H,18,21)
• InChIKey: DPHZKEYMHNJPBV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.95828
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.15292804
• LogD (pH = 7.4): 0.15292986
• Log P: 0.15292999
• 摩尔折射率: 88.6118 cm^3
• 极化性: 33.702003 Å^3
• 极化表面积: 80.76 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: 1
• Log P: -0.72
• LOG S: -2.33
• 极化表面积: 80.76 Å^2
• 可自由旋转的化学键: 6