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

• ChemBase编号: 767246
• 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)C(N1C(=O)CCC1)C)OC)CC
• Canonical SMILES: CCN1Cc2c(C1=O)cc(c(n2)OC)CNC(=O)C(N1CCCC1=O)C
• InChI: InChI=1S/C18H24N4O4/c1-4-21-10-14-13(18(21)25)8-12(17(20-14)26-3)9-19-16(24)11(2)22-7-5-6-15(22)23/h8,11H,4-7,9-10H2,1-3H3,(H,19,24)
• InChIKey: UMMFHCNNNBIFPW-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-oxopyrrolidin-1-yl)propanamide
• IUPAC传统名: N-({6-ethyl-2-methoxy-5-oxo-7H-pyrrolo[3,4-b]pyridin-3-yl}methyl)-2-(2-oxopyrrolidin-1-yl)propanamide
• 别名: N-[(6-ethyl-2-methoxy-5-oxo-6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-3-yl)methyl]-2-(2-oxopyrrolidin-1-yl)propanamide

理论计算性质

JChem

• Acid pKa: 13.920852
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.46136767
• LogD (pH = 7.4): -0.46136585
• Log P: -0.4613657
• 摩尔折射率: 95.3372 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: -0.75
• LOG S: -2.5
• 极化表面积: 91.84 Å^2
• 可自由旋转的化学键: 6