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

• ChemBase编号: 557079
• 分子式: C18H23N7O3
• 平均质量: 385.42032
• 单一同位素质量: 385.18623763
• SMILES: c12C(=O)N(Cc1nc(c(c2)CNC(=O)Cn1nnnc1C)OC)C1CCCC1
• Canonical SMILES: COc1nc2CN(C(=O)c2cc1CNC(=O)Cn1nnnc1C)C1CCCC1
• InChI: InChI=1S/C18H23N7O3/c1-11-21-22-23-25(11)10-16(26)19-8-12-7-14-15(20-17(12)28-2)9-24(18(14)27)13-5-3-4-6-13/h7,13H,3-6,8-10H2,1-2H3,(H,19,26)
• InChIKey: KXOSEFAOSOJTCT-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-(5-methyl-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-(5-methyl-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-(5-methyl-1H-tetrazol-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 13.847315
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.20052883
• LogD (pH = 7.4): -0.20052655
• Log P: -0.20052637
• 摩尔折射率: 113.3286 cm^3
• 极化性: 37.648716 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: -0.6
• LOG S: -2.81
• 极化表面积: 115.13 Å^2
• 可自由旋转的化学键: 6