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

• ChemBase编号: 462028
• 分子式: C19H27N3O3
• 平均质量: 345.43598
• 单一同位素质量: 345.20524174
• SMILES: c12C(=O)N(Cc1nc(c(c2)CNC(=O)C(C)(C)C)OC)C1CCCC1
• Canonical SMILES: COc1nc2CN(C(=O)c2cc1CNC(=O)C(C)(C)C)C1CCCC1
• InChI: InChI=1S/C19H27N3O3/c1-19(2,3)18(24)20-10-12-9-14-15(21-16(12)25-4)11-22(17(14)23)13-7-5-6-8-13/h9,13H,5-8,10-11H2,1-4H3,(H,20,24)
• InChIKey: UOCAGAYRRZJDCK-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)-2,2-dimethylpropanamide
• IUPAC传统名: N-({6-cyclopentyl-2-methoxy-5-oxo-7H-pyrrolo[3,4-b]pyridin-3-yl}methyl)-2,2-dimethylpropanamide
• 别名: N-[(6-cyclopentyl-2-methoxy-5-oxo-6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-3-yl)methyl]-2,2-dimethylpropanamide

理论计算性质

JChem

• Acid pKa: 13.960269
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4219027
• LogD (pH = 7.4): 2.4219046
• Log P: 2.4219046
• 摩尔折射率: 95.6148 cm^3
• 极化性: 36.64678 Å^3
• 极化表面积: 71.53 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: 4
• 质子供体: 1
• Log P: 1.47
• LOG S: -2.97
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 5