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

• ChemBase编号: 492511
• 分子式: C19H25N3O3
• 平均质量: 343.4201
• 单一同位素质量: 343.18959168
• SMILES: c12C(=O)N(Cc1nc(c(c2)CNC(=O)C1(CC1)C)OC)C1CCCC1
• Canonical SMILES: COc1nc2CN(C(=O)c2cc1CNC(=O)C1(C)CC1)C1CCCC1
• InChI: InChI=1S/C19H25N3O3/c1-19(7-8-19)18(24)20-10-12-9-14-15(21-16(12)25-2)11-22(17(14)23)13-5-3-4-6-13/h9,13H,3-8,10-11H2,1-2H3,(H,20,24)
• InChIKey: JJEXZUQTVKKVCR-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-methylcyclopropane-1-carboxamide
• IUPAC传统名: N-({6-cyclopentyl-2-methoxy-5-oxo-7H-pyrrolo[3,4-b]pyridin-3-yl}methyl)-1-methylcyclopropane-1-carboxamide
• 别名: N-[(6-cyclopentyl-2-methoxy-5-oxo-6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-3-yl)methyl]-1-methylcyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 13.951215
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9581767
• LogD (pH = 7.4): 1.9581785
• Log P: 1.9581788
• 摩尔折射率: 93.8126 cm^3
• 极化性: 35.92655 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: 1.15
• LOG S: -2.69
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 5