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

• ChemBase编号: 532765
• 分子式: C21H30N4O3
• 平均质量: 386.4879
• 单一同位素质量: 386.23179084
• SMILES: c12C(=O)N(Cc1nc(c(c2)CNC(=O)C1N(CCC1)CC)OC)C1CCCC1
• Canonical SMILES: CCN1CCCC1C(=O)NCc1cc2c(nc1OC)CN(C2=O)C1CCCC1
• InChI: InChI=1S/C21H30N4O3/c1-3-24-10-6-9-18(24)19(26)22-12-14-11-16-17(23-20(14)28-2)13-25(21(16)27)15-7-4-5-8-15/h11,15,18H,3-10,12-13H2,1-2H3,(H,22,26)
• InChIKey: HZWTVZQIVBLCGE-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-ethylpyrrolidine-2-carboxamide
• IUPAC传统名: N-({6-cyclopentyl-2-methoxy-5-oxo-7H-pyrrolo[3,4-b]pyridin-3-yl}methyl)-1-ethylpyrrolidine-2-carboxamide
• 别名: N-[(6-cyclopentyl-2-methoxy-5-oxo-6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-3-yl)methyl]-1-ethylpyrrolidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.943828
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.8190888
• LogD (pH = 7.4): 0.9186036
• Log P: 1.4884284
• 摩尔折射率: 107.3763 cm^3
• 极化性: 41.127716 Å^3
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.94
• LOG S: -2.82
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 6