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

• ChemBase编号: 484284
• 分子式: C19H21N3O4
• 平均质量: 355.38774
• 单一同位素质量: 355.15320617
• SMILES: c12C(=O)N(Cc1nc(c(c2)CNC(=O)c1occc1)OC)C1CCCC1
• Canonical SMILES: COc1nc2CN(C(=O)c2cc1CNC(=O)c1ccco1)C1CCCC1
• InChI: InChI=1S/C19H21N3O4/c1-25-18-12(10-20-17(23)16-7-4-8-26-16)9-14-15(21-18)11-22(19(14)24)13-5-2-3-6-13/h4,7-9,13H,2-3,5-6,10-11H2,1H3,(H,20,23)
• InChIKey: AQEUUUFCBDDGOV-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)furan-2-carboxamide
• IUPAC传统名: N-({6-cyclopentyl-2-methoxy-5-oxo-7H-pyrrolo[3,4-b]pyridin-3-yl}methyl)furan-2-carboxamide
• 别名: N-[(6-cyclopentyl-2-methoxy-5-oxo-6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-3-yl)methyl]-2-furamide

理论计算性质

JChem

• Acid pKa: 13.618974
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5367873
• LogD (pH = 7.4): 1.536789
• Log P: 1.5367893
• 摩尔折射率: 94.9738 cm^3
• 极化性: 35.579308 Å^3
• 极化表面积: 84.67 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: 1
• Log P: 1.7
• LOG S: -3.24
• 极化表面积: 84.67 Å^2
• 可自由旋转的化学键: 5