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

• ChemBase编号: 832012
• 分子式: C19H25N3O5
• 平均质量: 375.4189
• 单一同位素质量: 375.17942092
• SMILES: c12C(=O)N(Cc1nc(c(c2)CNC(=O)C1OCCOC1)OC)C1CCCC1
• Canonical SMILES: COc1nc2CN(C(=O)c2cc1CNC(=O)C1COCCO1)C1CCCC1
• InChI: InChI=1S/C19H25N3O5/c1-25-18-12(9-20-17(23)16-11-26-6-7-27-16)8-14-15(21-18)10-22(19(14)24)13-4-2-3-5-13/h8,13,16H,2-7,9-11H2,1H3,(H,20,23)
• InChIKey: RKOQXRYMDWLGCE-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)-1,4-dioxane-2-carboxamide
• IUPAC传统名: N-({6-cyclopentyl-2-methoxy-5-oxo-7H-pyrrolo[3,4-b]pyridin-3-yl}methyl)-1,4-dioxane-2-carboxamide
• 别名: N-[(6-cyclopentyl-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: 13.197791
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.44170052
• LogD (pH = 7.4): 0.44170183
• Log P: 0.44170246
• 摩尔折射率: 97.1856 cm^3
• 极化性: 37.380886 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: 0.02
• LOG S: -3.26
• 极化表面积: 89.99 Å^2
• 可自由旋转的化学键: 5