N2-({6-ethyl-2-methoxy-5-oxo-5H,6H,7H-pyrrolo[3,4-b]pyridin-3-yl}methyl)pyrrolidine-1,2-dicarboxamide

• ChemBase编号: 841467
• 分子式: C17H23N5O4
• 平均质量: 361.39562
• 单一同位素质量: 361.17500424
• SMILES: c12C(=O)N(Cc1nc(c(c2)CNC(=O)C1N(C(=O)N)CCC1)OC)CC
• Canonical SMILES: CCN1Cc2c(C1=O)cc(c(n2)OC)CNC(=O)C1CCCN1C(=O)N
• InChI: InChI=1S/C17H23N5O4/c1-3-21-9-12-11(16(21)24)7-10(15(20-12)26-2)8-19-14(23)13-5-4-6-22(13)17(18)25/h7,13H,3-6,8-9H2,1-2H3,(H2,18,25)(H,19,23)
• InChIKey: KEMTZSPDSVDJBX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N2-({6-ethyl-2-methoxy-5-oxo-5H,6H,7H-pyrrolo[3,4-b]pyridin-3-yl}methyl)pyrrolidine-1,2-dicarboxamide
• IUPAC传统名: N2-({6-ethyl-2-methoxy-5-oxo-7H-pyrrolo[3,4-b]pyridin-3-yl}methyl)pyrrolidine-1,2-dicarboxamide
• 别名: N~2~-[(6-ethyl-2-methoxy-5-oxo-6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-3-yl)methyl]pyrrolidine-1,2-dicarboxamide

理论计算性质

JChem

• Acid pKa: 13.861493
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.9729266
• LogD (pH = 7.4): -0.9729248
• Log P: -0.9729247
• 摩尔折射率: 93.911 cm^3
• 极化性: 35.40878 Å^3
• 极化表面积: 117.86 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -2.39
• LOG S: -1.1
• 极化表面积: 117.86 Å^2
• 可自由旋转的化学键: 5