N-{9-methyl-9-azabicyclo[3.3.1]nonan-3-yl}-1H-indazole-3-carboxamide

• ChemBase编号: 166504
• 分子式: C17H22N4O
• 平均质量: 298.38278
• 单一同位素质量: 298.17936134
• SMILES: C1CCC2CC(CC1N2C)NC(=O)c1c2c([nH]n1)cccc2
• Canonical SMILES: CN1C2CCCC1CC(C2)NC(=O)c1n[nH]c2c1cccc2
• InChI: InChI=1S/C17H22N4O/c1-21-12-5-4-6-13(21)10-11(9-12)18-17(22)16-14-7-2-3-8-15(14)19-20-16/h2-3,7-8,11-13H,4-6,9-10H2,1H3,(H,18,22)(H,19,20)
• InChIKey: GHVQAOGYNZNTIA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{9-methyl-9-azabicyclo[3.3.1]nonan-3-yl}-1H-indazole-3-carboxamide
• IUPAC传统名: N-{9-methyl-9-azabicyclo[3.3.1]nonan-3-yl}-1H-indazole-3-carboxamide
• 别名: endo-N-(9-Methyl-9-azabicyclo[3.3.1]non-3-yl)-1H-indazole-3-carboxamide; Granisetron Impurity B; 1-Desmethyl Granisetron (Granisetron Impurity B)

登记号

• CAS号: 107007-95-4
• PubChem SID: 162260637
• PubChem CID: 14788243

理论计算性质

• Acid pKa: 9.249547
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.4473318
• LogD (pH = 7.4): 0.14584087
• Log P: 1.3349143
• 摩尔折射率: 86.6097 cm^3
• 极化性: 34.134445 Å^3
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

详细说明

Toronto Research Chemicals - D292038

Granisetron Impurity B having 5-HT antagonist activity.

参考文献

• Bermudez, J., et al.: J. Med. Chem., 33, 1924 (1990)
• Clarke, S. E., et al.: Xenobiotica, 24, 1119 (1990)