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

• ChemBase编号: 375315
• 分子式: C19H27N3O4
• 平均质量: 361.43538
• 单一同位素质量: 361.20015636
• SMILES: c12C(=O)N(Cc1nc(c(c2)CNC(=O)COC(C)C)OC)C1CCCC1
• Canonical SMILES: COc1nc2CN(C(=O)c2cc1CNC(=O)COC(C)C)C1CCCC1
• InChI: InChI=1S/C19H27N3O4/c1-12(2)26-11-17(23)20-9-13-8-15-16(21-18(13)25-3)10-22(19(15)24)14-6-4-5-7-14/h8,12,14H,4-7,9-11H2,1-3H3,(H,20,23)
• InChIKey: AQOJODDCJFATMO-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)-2-(propan-2-yloxy)acetamide
• IUPAC传统名: N-({6-cyclopentyl-2-methoxy-5-oxo-7H-pyrrolo[3,4-b]pyridin-3-yl}methyl)-2-isopropoxyacetamide
• 别名: N-[(6-cyclopentyl-2-methoxy-5-oxo-6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-3-yl)methyl]-2-isopropoxyacetamide

理论计算性质

JChem

• Acid pKa: 13.492772
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2216277
• LogD (pH = 7.4): 1.2216293
• Log P: 1.2216296
• 摩尔折射率: 97.5332 cm^3
• 极化性: 37.365833 Å^3
• 极化表面积: 80.76 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: 0.98
• LOG S: -2.67
• 极化表面积: 80.76 Å^2
• 可自由旋转的化学键: 7