8-{4-[4-(5-hydroxypyrimidin-2-yl)piperazin-1-yl](2H8)butyl}-8-azaspiro[4.5]decane-7,9-dione

• ChemBase编号: 170301
• 分子式: C21H31N5O3
• 平均质量: 401.50254
• 单一同位素质量: 401.24268988
• SMILES: N1(CCN(CC1)CCCCN1C(=O)CC2(CC1=O)CCCC2)c1ncc(cn1)O
• Canonical SMILES: Oc1cnc(nc1)N1CCN(CC1)CCCCN1C(=O)CC2(CC1=O)CCCC2
• InChI: InChI=1S/C21H31N5O3/c27-17-15-22-20(23-16-17)25-11-9-24(10-12-25)7-3-4-8-26-18(28)13-21(14-19(26)29)5-1-2-6-21/h15-16,27H,1-14H2
• InChIKey: WKAUDMPUKWYRBF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-{4-[4-(5-hydroxypyrimidin-2-yl)piperazin-1-yl](^2H₈)butyl}-8-azaspiro[4.5]decane-7,9-dione
• IUPAC传统名: 8-{4-[4-(5-hydroxypyrimidin-2-yl)piperazin-1-yl](^2H₈)butyl}-8-azaspiro[4.5]decane-7,9-dione
• 别名: 8-[4-[4-(5-Hydroxy-2-pyrimidinyl)-1-piperazinyl]butyl]-8-azaspiro[4.5]decane-7,9-dione-d8; 5-Hydroxy Buspirone-d8

登记号

• PubChem SID: 164226211
• PubChem CID: 71748910

理论计算性质

• Acid pKa: 9.430838
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.6036381
• LogD (pH = 7.4): 1.0508907
• Log P: 1.2922727
• 摩尔折射率: 110.8715 cm^3
• 极化性: 42.246284 Å^3
• 极化表面积: 89.87 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Methanol
• 外观: Off-White Solid

安全信息

• 保存条件: Hygroscopic, -20°C Freezer, Under Inert Atmosphere

详细说明

Toronto Research Chemicals - H830797

A metabolite of labelled Buspirone (B689852).

参考文献

• Rabiner, E., et al.: Nucl. Med. Biol., 27, 509 (2000)
• Zhu, M., et al.: Drug Metab. Dispos., 33, 500 (2000)
• Dockens, R., et al.: J. Clin. Pharmacol., 46, 1308 (2000)
• Wong, H., et al.: Drug Metab. Dispos., 35, 1387 (2000)