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

• ChemBase编号: 826551
• 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)CC1NC(=O)CC1)OC)C1CCCC1
• Canonical SMILES: COc1nc2CN(C(=O)c2cc1CNC(=O)CC1CCC(=O)N1)C1CCCC1
• InChI: InChI=1S/C20H26N4O4/c1-28-19-12(10-21-18(26)9-13-6-7-17(25)22-13)8-15-16(23-19)11-24(20(15)27)14-4-2-3-5-14/h8,13-14H,2-7,9-11H2,1H3,(H,21,26)(H,22,25)
• InChIKey: KVRBXRKGXDVRRC-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-(5-oxopyrrolidin-2-yl)acetamide
• IUPAC传统名: N-({6-cyclopentyl-2-methoxy-5-oxo-7H-pyrrolo[3,4-b]pyridin-3-yl}methyl)-2-(5-oxopyrrolidin-2-yl)acetamide
• 别名: N-[(6-cyclopentyl-2-methoxy-5-oxo-6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-3-yl)methyl]-2-(5-oxopyrrolidin-2-yl)acetamide

理论计算性质

JChem

• Acid pKa: 13.320933
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.0408657
• LogD (pH = 7.4): 0.04086721
• Log P: 0.04086771
• 摩尔折射率: 101.9808 cm^3
• 极化性: 39.02464 Å^3
• 极化表面积: 100.63 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: 2
• Log P: -1.16
• LOG S: -2.34
• 极化表面积: 100.63 Å^2
• 可自由旋转的化学键: 6