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

• ChemBase编号: 782868
• 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)c1cocc1)OC)C1CCCC1
• Canonical SMILES: COc1nc2CN(C(=O)c2cc1CNC(=O)c1cocc1)C1CCCC1
• InChI: InChI=1S/C19H21N3O4/c1-25-18-13(9-20-17(23)12-6-7-26-11-12)8-15-16(21-18)10-22(19(15)24)14-4-2-3-5-14/h6-8,11,14H,2-5,9-10H2,1H3,(H,20,23)
• InChIKey: QDRDQEPVXRRKRF-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-3-carboxamide
• IUPAC传统名: N-({6-cyclopentyl-2-methoxy-5-oxo-7H-pyrrolo[3,4-b]pyridin-3-yl}methyl)furan-3-carboxamide
• 别名: N-[(6-cyclopentyl-2-methoxy-5-oxo-6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-3-yl)methyl]-3-furamide

理论计算性质

JChem

• Acid pKa: 13.626808
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6167861
• LogD (pH = 7.4): 1.6167879
• Log P: 1.6167881
• 摩尔折射率: 95.0963 cm^3
• 极化性: 35.57597 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: 1.81
• LOG S: -3.34
• 极化表面积: 84.67 Å^2
• 可自由旋转的化学键: 5