3-[(2-methyl-1H-imidazol-1-yl)methyl]-2,3,4,9-tetrahydro-1H-carbazol-4-one

• ChemBase编号: 165794
• 分子式: C17H17N3O
• 平均质量: 279.33638
• 单一同位素质量: 279.13716218
• SMILES: c1ccc2c(c1)[nH]c1c2C(=O)C(CC1)Cn1c(ncc1)C
• Canonical SMILES: O=C1C(CCc2c1c1ccccc1[nH]2)Cn1ccnc1C
• InChI: InChI=1S/C17H17N3O/c1-11-18-8-9-20(11)10-12-6-7-15-16(17(12)21)13-4-2-3-5-14(13)19-15/h2-5,8-9,12,19H,6-7,10H2,1H3
• InChIKey: NTOYQHBABVCYMC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(2-methyl-1H-imidazol-1-yl)methyl]-2,3,4,9-tetrahydro-1H-carbazol-4-one
• IUPAC传统名: 3-[(2-methylimidazol-1-yl)methyl]-1,2,3,9-tetrahydrocarbazol-4-one
• 别名: 1,2,3,9-Tetrahydro-3-[(2-methyl-1H-imidazol-1-yl)methyl]-4H-carbazol-4-one; Desmethylondansetron; N-Demethyl Ondansetron; 1,2,3,9-tetrahydro-3-((2-methyl-1h-imidazole-1-yl)methyl)-4h-carbazol-4-one

登记号

• CAS号: 99614-14-9
• PubChem SID: 162259927
• PubChem CID: 10891224

理论计算性质

• Acid pKa: 12.937511
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.1140493
• LogD (pH = 7.4): 1.8832765
• Log P: 2.1262891
• 摩尔折射率: 81.8828 cm^3
• 极化性: 32.25877 Å^3
• 极化表面积: 50.68 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 97%

详细说明

Toronto Research Chemicals - D231170

A metabolite of Ondansetron (O655000).

参考文献

• Bayliss, M., et al: Xenobiotica, 24, 231 (1994)
• Atkins, W., et al.: J. Biol. Chem., 277, 33258 (1994)
• De Graaf, I., et al.: Drug Metab. Dispos., 30, 1129 (1994)