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

• ChemBase编号: 399139
• 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)CN1CCCCC1)OC)C1CCCC1
• Canonical SMILES: COc1nc2CN(C(=O)c2cc1CNC(=O)CN1CCCCC1)C1CCCC1
• InChI: InChI=1S/C21H30N4O3/c1-28-20-15(12-22-19(26)14-24-9-5-2-6-10-24)11-17-18(23-20)13-25(21(17)27)16-7-3-4-8-16/h11,16H,2-10,12-14H2,1H3,(H,22,26)
• InChIKey: VISHGQRQERWTJZ-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-(piperidin-1-yl)acetamide
• IUPAC传统名: N-({6-cyclopentyl-2-methoxy-5-oxo-7H-pyrrolo[3,4-b]pyridin-3-yl}methyl)-2-(piperidin-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-piperidin-1-ylacetamide

理论计算性质

JChem

• Acid pKa: 13.9500675
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.53969914
• LogD (pH = 7.4): 1.0585185
• Log P: 1.3642328
• 摩尔折射率: 107.4834 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: 1.73
• LOG S: -3.5
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 6