N-({6-ethyl-2-methoxy-5-oxo-5H,6H,7H-pyrrolo[3,4-b]pyridin-3-yl}methyl)-1,4-dioxane-2-carboxamide

• ChemBase编号: 550270
• 分子式: C16H21N3O5
• 平均质量: 335.35504
• 单一同位素质量: 335.14812079
• SMILES: c12C(=O)N(Cc1nc(c(c2)CNC(=O)C1OCCOC1)OC)CC
• Canonical SMILES: CCN1Cc2c(C1=O)cc(c(n2)OC)CNC(=O)C1COCCO1
• InChI: InChI=1S/C16H21N3O5/c1-3-19-8-12-11(16(19)21)6-10(15(18-12)22-2)7-17-14(20)13-9-23-4-5-24-13/h6,13H,3-5,7-9H2,1-2H3,(H,17,20)
• InChIKey: FAZDKSYMYKULTG-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)-1,4-dioxane-2-carboxamide
• IUPAC传统名: N-({6-ethyl-2-methoxy-5-oxo-7H-pyrrolo[3,4-b]pyridin-3-yl}methyl)-1,4-dioxane-2-carboxamide
• 别名: N-[(6-ethyl-2-methoxy-5-oxo-6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-3-yl)methyl]-1,4-dioxane-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.098712
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.5561934
• LogD (pH = 7.4): -0.5561922
• Log P: -0.55619144
• 摩尔折射率: 85.521 cm^3
• 极化性: 32.610973 Å^3
• 极化表面积: 89.99 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: 6
• 质子供体: 1
• Log P: -0.94
• LOG S: -2.15
• 极化表面积: 89.99 Å^2
• 可自由旋转的化学键: 5