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

• ChemBase编号: 381700
• 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)C(N1CCCC1)C)OC)C1CCCC1
• Canonical SMILES: COc1nc2CN(C(=O)c2cc1CNC(=O)C(N1CCCC1)C)C1CCCC1
• InChI: InChI=1S/C21H30N4O3/c1-14(24-9-5-6-10-24)19(26)22-12-15-11-17-18(23-20(15)28-2)13-25(21(17)27)16-7-3-4-8-16/h11,14,16H,3-10,12-13H2,1-2H3,(H,22,26)
• InChIKey: DQXBKCIGACWCGP-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-(pyrrolidin-1-yl)propanamide
• IUPAC传统名: N-({6-cyclopentyl-2-methoxy-5-oxo-7H-pyrrolo[3,4-b]pyridin-3-yl}methyl)-2-(pyrrolidin-1-yl)propanamide
• 别名: N-[(6-cyclopentyl-2-methoxy-5-oxo-6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-3-yl)methyl]-2-pyrrolidin-1-ylpropanamide

理论计算性质

JChem

• Acid pKa: 13.944355
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.81865805
• LogD (pH = 7.4): 0.9189411
• 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: 1.52
• LOG S: -3.32
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 6