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

• ChemBase编号: 532007
• 分子式: C18H24N4O4
• 平均质量: 360.40756
• 单一同位素质量: 360.17975527
• SMILES: c12C(=O)N(Cc1nc(c(c2)CNC(=O)CN1C(=O)CCCC1)OC)CC
• Canonical SMILES: CCN1Cc2c(C1=O)cc(c(n2)OC)CNC(=O)CN1CCCCC1=O
• InChI: InChI=1S/C18H24N4O4/c1-3-21-10-14-13(18(21)25)8-12(17(20-14)26-2)9-19-15(23)11-22-7-5-4-6-16(22)24/h8H,3-7,9-11H2,1-2H3,(H,19,23)
• InChIKey: AEUAXFSKNSIKGE-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-(2-oxopiperidin-1-yl)acetamide
• IUPAC传统名: N-({6-ethyl-2-methoxy-5-oxo-7H-pyrrolo[3,4-b]pyridin-3-yl}methyl)-2-(2-oxopiperidin-1-yl)acetamide
• 别名: N-[(6-ethyl-2-methoxy-5-oxo-6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-3-yl)methyl]-2-(2-oxopiperidin-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 13.930079
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.58556324
• LogD (pH = 7.4): -0.58556145
• Log P: -0.5855613
• 摩尔折射率: 95.4443 cm^3
• 极化性: 36.07841 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: -0.54
• LOG S: -2.68
• 极化表面积: 91.84 Å^2
• 可自由旋转的化学键: 6