8-{3-[2-(4-fluorophenyl)-1,3-dioxolan-2-yl]propyl}-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one hydrochloride

• ChemBase编号: 168552
• 分子式: C25H31ClFN3O3
• 平均质量: 475.9833432
• 单一同位素质量: 475.20379777
• SMILES: c1(ccc(cc1)C1(CCCN2CCC3(CC2)C(=O)NCN3c2ccccc2)OCCO1)F.Cl
• Canonical SMILES: Fc1ccc(cc1)C1(CCCN2CCC3(CC2)C(=O)NCN3c2ccccc2)OCCO1.Cl
• InChI: InChI=1S/C25H30FN3O3.ClH/c26-21-9-7-20(8-10-21)25(31-17-18-32-25)11-4-14-28-15-12-24(13-16-28)23(30)27-19-29(24)22-5-2-1-3-6-22;/h1-3,5-10H,4,11-19H2,(H,27,30);1H
• InChIKey: WSJSGDYRGOKGGE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-{3-[2-(4-fluorophenyl)-1,3-dioxolan-2-yl]propyl}-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one hydrochloride
• IUPAC传统名: 8-{3-[2-(4-fluorophenyl)-1,3-dioxolan-2-yl]propyl}-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one hydrochloride
• 别名: 8-[3-[2-(4-Fluorophenyl)-1,3-dioxolan-2-yl]propyl]-1-phenyl- 1,3,8-triazaspiro[4.5]decan-4-one Hydrochloride; Ethylenedioxy Spiperone Hydrochloride

登记号

• PubChem SID: 162262684
• PubChem CID: 71316582

理论计算性质

• 极化表面积: 54.04 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 11.713973
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.45125812
• LogD (pH = 7.4): 2.0168548
• Log P: 3.6800408
• 摩尔折射率: 121.0341 cm^3
• 极化性: 46.59155 Å^3

分子性质

理化性质

• 溶解度: DMSO; methanol
• 外观: Off-White Solid
• 熔点: 221-224°C

安全信息

• 保存条件: Refrigerator

详细说明

Toronto Research Chemicals - E917775

Analogue of Spiperone.

参考文献

• Chivers, J., et al.: Br. J. Pharmacol., 90, 467 (1987)
• Lever, J.R., et al.: Life Sci., 46, 1967 (1987)