N-{3,9-dimethyl-3,9-diazabicyclo[3.3.1]nonan-7-yl}-1H-indazole-3-carboxamide

• ChemBase编号: 171594
• 分子式: C17H23N5O
• 平均质量: 313.39742
• 单一同位素质量: 313.19026038
• SMILES: C1C(CC2N(C1CN(C2)C)C)NC(=O)c1n[nH]c2c1cccc2
• Canonical SMILES: CN1CC2CC(CC(C1)N2C)NC(=O)c1n[nH]c2c1cccc2
• InChI: InChI=1S/C17H23N5O/c1-21-9-12-7-11(8-13(10-21)22(12)2)18-17(23)16-14-5-3-4-6-15(14)19-20-16/h3-6,11-13H,7-10H2,1-2H3,(H,18,23)(H,19,20)
• InChIKey: MHNNVDILNTUWNS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{3,9-dimethyl-3,9-diazabicyclo[3.3.1]nonan-7-yl}-1H-indazole-3-carboxamide
• IUPAC传统名: N-{3,9-dimethyl-3,9-diazabicyclo[3.3.1]nonan-7-yl}-1H-indazole-3-carboxamide
• 别名: N-[(7-endo)-3,9-Dimethyl-3,9-diazabicyclo[3.3.1]non-7-yl]-1H-indazole-3-carboxamide; endo-N-(3,9-Dimethyl-3,9-diazabicyclo[3.3.1]non-7-yl)-1H-indazole-3-carboxamide; Indisetron

登记号

• CAS号: 141549-75-9
• PubChem SID: 164227504
• PubChem CID: 3038463

理论计算性质

• Acid pKa: 9.23527
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.2293813
• LogD (pH = 7.4): -0.5059584
• Log P: 0.44429183
• 摩尔折射率: 90.5178 cm^3
• 极化性: 35.65932 Å^3
• 极化表面积: 64.26 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 - I532500

A 5-HT3 receptor antagonist as an antiemetic agent. It is used for treatment of digestive tract disorders.

参考文献

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• Mitchelson, F., et al.: Drugs, 43, 295 (1989)
• Hoshino, E., et al.: J. Clin. Ther. Med., 12, 2483 (1989)