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

• ChemBase编号: 322172
• 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)CN1CCCC1)OC)C1CCCC1
• Canonical SMILES: COc1nc2CN(C(=O)c2cc1CNC(=O)CN1CCCC1)C1CCCC1
• InChI: InChI=1S/C20H28N4O3/c1-27-19-14(11-21-18(25)13-23-8-4-5-9-23)10-16-17(22-19)12-24(20(16)26)15-6-2-3-7-15/h10,15H,2-9,11-13H2,1H3,(H,21,25)
• InChIKey: IZZABUVQIVRYQV-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)acetamide
• IUPAC传统名: N-({6-cyclopentyl-2-methoxy-5-oxo-7H-pyrrolo[3,4-b]pyridin-3-yl}methyl)-2-(pyrrolidin-1-yl)acetamide
• 别名: N-[(6-cyclopentyl-2-methoxy-5-oxo-6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-3-yl)methyl]-2-pyrrolidin-1-ylacetamide

理论计算性质

JChem

• Acid pKa: 13.944216
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.1077794
• LogD (pH = 7.4): 0.5442582
• Log P: 0.91966414
• 摩尔折射率: 102.8824 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: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.17
• LOG S: -2.92
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 6