N-({6-cyclopentyl-2-methoxy-5-oxo-5H,6H,7H-pyrrolo[3,4-b]pyridin-3-yl}methyl)-2-(1H-1,2,3,4-tetrazol-1-yl)acetamide

• ChemBase编号: 665502
• 分子式: C17H21N7O3
• 平均质量: 371.39374
• 单一同位素质量: 371.17058757
• SMILES: c12C(=O)N(Cc1nc(c(c2)CNC(=O)Cn1nnnc1)OC)C1CCCC1
• Canonical SMILES: COc1nc2CN(C(=O)c2cc1CNC(=O)Cn1cnnn1)C1CCCC1
• InChI: InChI=1S/C17H21N7O3/c1-27-16-11(7-18-15(25)9-23-10-19-21-22-23)6-13-14(20-16)8-24(17(13)26)12-4-2-3-5-12/h6,10,12H,2-5,7-9H2,1H3,(H,18,25)
• InChIKey: WGMDGDZNWXFNKR-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-(1H-1,2,3,4-tetrazol-1-yl)acetamide
• IUPAC传统名: N-({6-cyclopentyl-2-methoxy-5-oxo-7H-pyrrolo[3,4-b]pyridin-3-yl}methyl)-2-(1,2,3,4-tetrazol-1-yl)acetamide
• 别名: N-[(6-cyclopentyl-2-methoxy-5-oxo-6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-3-yl)methyl]-2-(1H-tetrazol-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 13.825951
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.32359317
• LogD (pH = 7.4): -0.3235913
• Log P: -0.32359108
• 摩尔折射率: 108.8879 cm^3
• 极化性: 35.89845 Å^3
• 极化表面积: 115.13 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: -0.33
• LOG S: -2.94
• 极化表面积: 115.13 Å^2
• 可自由旋转的化学键: 6