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

• ChemBase编号: 711676
• 分子式: C20H26N4O4
• 平均质量: 386.44484
• 单一同位素质量: 386.19540533
• SMILES: c12C(=O)N(Cc1nc(c(c2)CNC(=O)CN1C(=O)CCC1)OC)C1CCCC1
• Canonical SMILES: COc1nc2CN(C(=O)c2cc1CNC(=O)CN1CCCC1=O)C1CCCC1
• InChI: InChI=1S/C20H26N4O4/c1-28-19-13(10-21-17(25)12-23-8-4-7-18(23)26)9-15-16(22-19)11-24(20(15)27)14-5-2-3-6-14/h9,14H,2-8,10-12H2,1H3,(H,21,25)
• InChIKey: YWJHHCMBOFCQHK-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-(2-oxopyrrolidin-1-yl)acetamide
• IUPAC传统名: N-({6-cyclopentyl-2-methoxy-5-oxo-7H-pyrrolo[3,4-b]pyridin-3-yl}methyl)-2-(2-oxopyrrolidin-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-(2-oxopyrrolidin-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 13.924804
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.032238007
• LogD (pH = 7.4): -0.032236185
• Log P: -0.032236032
• 摩尔折射率: 102.5079 cm^3
• 极化性: 39.02464 Å^3
• 极化表面积: 91.84 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: -0.14
• LOG S: -3.21
• 极化表面积: 91.84 Å^2
• 可自由旋转的化学键: 6