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

• ChemBase编号: 657372
• 分子式: C20H28N4O3
• 平均质量: 372.46132
• 单一同位素质量: 372.21614078
• SMILES: c12C(=O)N(Cc1nc(c(c2)CNC(=O)C1CN(CC1)C)OC)C1CCCC1
• Canonical SMILES: COc1nc2CN(C(=O)c2cc1CNC(=O)C1CCN(C1)C)C1CCCC1
• InChI: InChI=1S/C20H28N4O3/c1-23-8-7-13(11-23)18(25)21-10-14-9-16-17(22-19(14)27-2)12-24(20(16)26)15-5-3-4-6-15/h9,13,15H,3-8,10-12H2,1-2H3,(H,21,25)
• InChIKey: BECOHZSKBWYKGL-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-methylpyrrolidine-3-carboxamide
• IUPAC传统名: N-({6-cyclopentyl-2-methoxy-5-oxo-7H-pyrrolo[3,4-b]pyridin-3-yl}methyl)-1-methylpyrrolidine-3-carboxamide
• 别名: N-[(6-cyclopentyl-2-methoxy-5-oxo-6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-3-yl)methyl]-1-methylpyrrolidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.961324
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.4747233
• LogD (pH = 7.4): -0.9944703
• Log P: 0.8203328
• 摩尔折射率: 102.8837 cm^3
• 极化性: 39.29136 Å^3
• 极化表面积: 74.77 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: 5
• 质子供体: 1
• Log P: 0.45
• LOG S: -2.3
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 5