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

• ChemBase编号: 447635
• 分子式: C18H25N3O4
• 平均质量: 347.4088
• 单一同位素质量: 347.1845063
• SMILES: c12C(=O)N(Cc1nc(c(c2)CNC(=O)COCC)OC)C1CCCC1
• Canonical SMILES: CCOCC(=O)NCc1cc2c(nc1OC)CN(C2=O)C1CCCC1
• InChI: InChI=1S/C18H25N3O4/c1-3-25-11-16(22)19-9-12-8-14-15(20-17(12)24-2)10-21(18(14)23)13-6-4-5-7-13/h8,13H,3-7,9-11H2,1-2H3,(H,19,22)
• InChIKey: OACWEWINWHGRJY-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-ethoxyacetamide
• IUPAC传统名: N-({6-cyclopentyl-2-methoxy-5-oxo-7H-pyrrolo[3,4-b]pyridin-3-yl}methyl)-2-ethoxyacetamide
• 别名: N-[(6-cyclopentyl-2-methoxy-5-oxo-6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-3-yl)methyl]-2-ethoxyacetamide

理论计算性质

JChem

• Acid pKa: 13.449674
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.80505264
• LogD (pH = 7.4): 0.8050542
• Log P: 0.8050546
• 摩尔折射率: 93.1144 cm^3
• 极化性: 35.533253 Å^3
• 极化表面积: 80.76 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.63
• LOG S: -2.27
• 极化表面积: 80.76 Å^2
• 可自由旋转的化学键: 7