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

• ChemBase编号: 692064
• 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)C1CCNCCC1)OC)C1CCCC1
• Canonical SMILES: COc1nc2CN(C(=O)c2cc1CNC(=O)C1CCNCCC1)C1CCCC1
• InChI: InChI=1S/C21H30N4O3/c1-28-20-15(12-23-19(26)14-5-4-9-22-10-8-14)11-17-18(24-20)13-25(21(17)27)16-6-2-3-7-16/h11,14,16,22H,2-10,12-13H2,1H3,(H,23,26)
• InChIKey: HZAYMFDOZOXQTQ-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)azepane-4-carboxamide
• IUPAC传统名: N-({6-cyclopentyl-2-methoxy-5-oxo-7H-pyrrolo[3,4-b]pyridin-3-yl}methyl)azepane-4-carboxamide
• 别名: N-[(6-cyclopentyl-2-methoxy-5-oxo-6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-3-yl)methyl]azepane-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.9669285
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.0634623
• LogD (pH = 7.4): -1.6763238
• Log P: 1.1705147
• 摩尔折射率: 106.945 cm^3
• 极化性: 41.127716 Å^3
• 极化表面积: 83.56 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: 2
• Log P: 0.88
• LOG S: -2.77
• 极化表面积: 83.56 Å^2
• 可自由旋转的化学键: 5