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

• ChemBase编号: 460467
• 分子式: C16H21N3O4
• 平均质量: 319.35564
• 单一同位素质量: 319.15320617
• SMILES: c12C(=O)N(Cc1nc(c(c2)CNC(=O)CO)OC)C1CCCC1
• Canonical SMILES: OCC(=O)NCc1cc2c(nc1OC)CN(C2=O)C1CCCC1
• InChI: InChI=1S/C16H21N3O4/c1-23-15-10(7-17-14(21)9-20)6-12-13(18-15)8-19(16(12)22)11-4-2-3-5-11/h6,11,20H,2-5,7-9H2,1H3,(H,17,21)
• InChIKey: HVXBIZVUTMVLHV-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-hydroxyacetamide
• IUPAC传统名: N-({6-cyclopentyl-2-methoxy-5-oxo-7H-pyrrolo[3,4-b]pyridin-3-yl}methyl)-2-hydroxyacetamide
• 别名: N-[(6-cyclopentyl-2-methoxy-5-oxo-6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-3-yl)methyl]-2-hydroxyacetamide

理论计算性质

JChem

• Acid pKa: 13.173614
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.19488184
• LogD (pH = 7.4): -0.19488059
• Log P: -0.19487987
• 摩尔折射率: 83.6146 cm^3
• 极化性: 31.802929 Å^3
• 极化表面积: 91.76 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: 0.05
• LOG S: -2.88
• 极化表面积: 91.76 Å^2
• 可自由旋转的化学键: 5