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

• ChemBase编号: 170626
• 分子式: C18H25ClN4O2
• 平均质量: 364.8697
• 单一同位素质量: 364.16660374
• SMILES: C1CCC2CC(CC1N2C)NC(=O)c1c2c(n(n1)C)c(ccc2)O.Cl
• Canonical SMILES: CN1C2CCCC1CC(C2)NC(=O)c1nn(c2c1cccc2O)C.Cl
• InChI: InChI=1S/C18H24N4O2.ClH/c1-21-12-5-3-6-13(21)10-11(9-12)19-18(24)16-14-7-4-8-15(23)17(14)22(2)20-16;/h4,7-8,11-13,23H,3,5-6,9-10H2,1-2H3,(H,19,24);1H
• InChIKey: MBSNWMLKHVHIJB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-hydroxy-1-methyl-N-{9-methyl-9-azabicyclo[3.3.1]nonan-3-yl}-1H-indazole-3-carboxamide hydrochloride
• IUPAC传统名: 7-hydroxy-1-methyl-N-{9-methyl-9-azabicyclo[3.3.1]nonan-3-yl}indazole-3-carboxamide hydrochloride
• 别名: 7-Hydroxy-1-methyl-N-[(3-endo)-9-methyl-9-azabicyclo[3.3.1]non-3-yl]-1H-indazole-3-carboxamide Hydrochloride; 7-Hydroxy Granisetron Hydrochloride

登记号

• CAS号: 133841-04-0
• PubChem SID: 164226536
• PubChem CID: 71749058

理论计算性质

• Acid pKa: 9.370073
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.6259053
• LogD (pH = 7.4): -0.039301842
• Log P: 1.0235047
• 摩尔折射率: 103.8066 cm^3
• 极化性: 36.49524 Å^3
• 极化表面积: 70.39 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 - H942675

Granisetron (G780000) metabolite.

参考文献

• Bloomer, J., et al.: Brit. J. Clin. Pharmacol., 38, 557 (1994)
• Vernekar, S.,e t al.: J. Med. Chem., 53, 2324 (1994)