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

• ChemBase编号: 343665
• 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)C(=O)CC(C)C)OC)CC
• Canonical SMILES: CCN1Cc2c(C1=O)cc(c(n2)OC)CNC(=O)C(=O)CC(C)C
• InChI: InChI=1S/C17H23N3O4/c1-5-20-9-13-12(17(20)23)7-11(16(19-13)24-4)8-18-15(22)14(21)6-10(2)3/h7,10H,5-6,8-9H2,1-4H3,(H,18,22)
• InChIKey: FRUYRPWPOBKJCX-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)-4-methyl-2-oxopentanamide
• IUPAC传统名: N-({6-ethyl-2-methoxy-5-oxo-7H-pyrrolo[3,4-b]pyridin-3-yl}methyl)-4-methyl-2-oxopentanamide
• 别名: N-[(6-ethyl-2-methoxy-5-oxo-6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-3-yl)methyl]-4-methyl-2-oxopentanamide

理论计算性质

JChem

• Acid pKa: 11.990451
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.3458155
• LogD (pH = 7.4): 1.3458077
• Log P: 1.3458176
• 摩尔折射率: 89.3703 cm^3
• 极化性: 33.80651 Å^3
• 极化表面积: 88.6 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: 1
• Log P: 0.61
• LOG S: -2.15
• 极化表面积: 88.6 Å^2
• 可自由旋转的化学键: 7