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

• ChemBase编号: 163111
• 分子式: C22H35N5O2
• 平均质量: 401.5456
• 单一同位素质量: 401.27907539
• SMILES: N1(CCN(CC1)CCCCN1C(=O)CC2(CC1=O)CCCC2)c1ncccn1.C
• Canonical SMILES: O=C1CC2(CCCC2)CC(=O)N1CCCCN1CCN(CC1)c1ncccn1.C
• InChI: InChI=1S/C21H31N5O2.CH4/c27-18-16-21(6-1-2-7-21)17-19(28)26(18)11-4-3-10-24-12-14-25(15-13-24)20-22-8-5-9-23-20;/h5,8-9H,1-4,6-7,10-17H2;1H4
• InChIKey: IRPMPNGGEZSMJH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-{4-[4-(pyrimidin-2-yl)piperazin-1-yl](^2H₈)butyl}-8-azaspiro[4.5]decane-7,9-dione; methane
• IUPAC传统名: 8-{4-[4-(pyrimidin-2-yl)piperazin-1-yl](^2H₈)butyl}-8-azaspiro[4.5]decane-7,9-dione; methane
• 别名: 8-[4-[4-(2-Pyrimidinyl)-1-piperazinyl]butyl-d8]-8-azaspiro[4.5]decane-7,9-dione Dihydrochloride; Ansial-d8 Dihydrochloride; Ansiced-d8 Dihydrochloride; Axoren-d8 Dihydrochloride; Bespar-d8 Dihydrochloride; Buspar-d8 Dihydrochloride; Narol-d8 Dihydrochloride; Buspirone-d8 Dihydrochloride

登记号

• PubChem SID: 162257246
• PubChem CID: 71314309

理论计算性质

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.32954732
• LogD (pH = 7.4): 1.351795
• Log P: 1.7767332
• 摩尔折射率: 108.8906 cm^3
• 极化性: 41.61726 Å^3
• 极化表面积: 69.64 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: White to Off-White Solid
• 熔点: 198-200°C

安全信息

• 保存条件: -20°C Freezer

详细说明

Toronto Research Chemicals - B689852

Non-benzodiazepine anxiolytic; 5-hydroxytryptamine (5-HT1) receptor agonist.

参考文献

• Wu, Y.H., et al.: J. Med. Chem., 15, 477 (1972)
• Allen, L.E., et al.: Arzneim.-Forsch., 24, 917 (1972)
• Goa, K.L., et al.: Drugs, 32, 114 (1972)