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

• ChemBase编号: 657188
• 分子式: C17H22N4O4
• 平均质量: 346.38098
• 单一同位素质量: 346.1641052
• SMILES: c12C(=O)N(Cc1nc(c(c2)CNC(=O)CC1NC(=O)CC1)OC)CC
• Canonical SMILES: CCN1Cc2c(C1=O)cc(c(n2)OC)CNC(=O)CC1CCC(=O)N1
• InChI: InChI=1S/C17H22N4O4/c1-3-21-9-13-12(17(21)24)6-10(16(20-13)25-2)8-18-15(23)7-11-4-5-14(22)19-11/h6,11H,3-5,7-9H2,1-2H3,(H,18,23)(H,19,22)
• InChIKey: GDILFUNGFCZHIF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({6-ethyl-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-ethyl-2-methoxy-5-oxo-7H-pyrrolo[3,4-b]pyridin-3-yl}methyl)-2-(5-oxopyrrolidin-2-yl)acetamide
• 别名: N-[(6-ethyl-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: 13.321336
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.9570282
• LogD (pH = 7.4): -0.9570267
• Log P: -0.9570262
• 摩尔折射率: 90.3162 cm^3
• 极化性: 34.24982 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: -2.12
• LOG S: -1.23
• 极化表面积: 100.63 Å^2
• 可自由旋转的化学键: 6