9-(2H3)methyl-3-[(2-methyl-1H-imidazol-1-yl)methyl]-2,3,4,9-tetrahydro-1H-carbazol-4-one hydrochloride

• ChemBase编号: 175907
• 分子式: C18H20ClN3O
• 平均质量: 329.8239
• 单一同位素质量: 329.12948996
• SMILES: c12c3c(n(c1cccc2)C)CCC(C3=O)Cn1c(ncc1)C.Cl
• Canonical SMILES: O=C1C(CCc2c1c1ccccc1n2C)Cn1ccnc1C.Cl
• InChI: InChI=1S/C18H19N3O.ClH/c1-12-19-9-10-21(12)11-13-7-8-16-17(18(13)22)14-5-3-4-6-15(14)20(16)2;/h3-6,9-10,13H,7-8,11H2,1-2H3;1H
• InChIKey: MKBLHFILKIKSQM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-(^2H₃)methyl-3-[(2-methyl-1H-imidazol-1-yl)methyl]-2,3,4,9-tetrahydro-1H-carbazol-4-one hydrochloride
• IUPAC传统名: 9-(^2H₃)methyl-3-[(2-methylimidazol-1-yl)methyl]-2,3-dihydro-1H-carbazol-4-one hydrochloride
• 别名: 1,2,3,9-Tetrahydro-9-(methyl-d3)-3-[(2-methyl-1H-imidazol-1-yl)methyl]-4H-carbazol-4-one Hydrochloride; GR 38032-d3; GR 38032X-d3; Zofran-d3; Zophren-d3; Zudan-d3; Ondansetron-d3 Hydrochloride Salt

登记号

• PubChem SID: 164231817
• PubChem CID: 71751335

理论计算性质

• Acid pKa: 15.385697
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.3377254
• LogD (pH = 7.4): 2.1069536
• Log P: 2.349965
• 摩尔折射率: 86.7795 cm^3
• 极化性: 34.104538 Å^3
• 极化表面积: 39.82 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: DMSO; Methanol; Water
• 外观: White to Off-White Solid
• 熔点: 172-174°C

安全信息

• 保存条件: -20°C Freezer

详细说明

Toronto Research Chemicals - O655002

A labelled specific serotonin (5-HT3) receptor antagonist. Antiemetic.

参考文献

• Kris, M.G., et al.: J. Clin. Oncol., 6, 659 (1988)
• Faris, P..L., et al.: Lances, 355, 792 (1988)