(4-{8-azabicyclo[3.2.1]octan-3-yl}-5-(propan-2-yl)-4H-1,2,4-triazol-3-yl)methanol

• ChemBase编号: 166146
• 分子式: C13H22N4O
• 平均质量: 250.33998
• 单一同位素质量: 250.17936134
• SMILES: C12NC(CC(C1)n1c(nnc1CO)C(C)C)CC2
• Canonical SMILES: OCc1nnc(n1C1CC2CCC(C1)N2)C(C)C
• InChI: InChI=1S/C13H22N4O/c1-8(2)13-16-15-12(7-18)17(13)11-5-9-3-4-10(6-11)14-9/h8-11,14,18H,3-7H2,1-2H3
• InChIKey: LPYSKZZVODVGAC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (4-{8-azabicyclo[3.2.1]octan-3-yl}-5-(propan-2-yl)-4H-1,2,4-triazol-3-yl)methanol
• IUPAC传统名: (4-{8-azabicyclo[3.2.1]octan-3-yl}-5-isopropyl-1,2,4-triazol-3-yl)methanol
• 别名: 4-(3-Exo)-8-azabicyclo[3.2.1]oct-3-yl-5-(1-methylethyl)-4H-1,2,4-triazole-3-methanol; Des[1-(4,4-difluorocyclohexanecarboxamido)-1-phenylpropyl]-3-hydroxymethyl Maraviroc

登记号

• CAS号: 856703-83-8
• PubChem SID: 162260279
• PubChem CID: 46781122

理论计算性质

• Acid pKa: 13.832341
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.2809482
• LogD (pH = 7.4): -3.1576893
• Log P: -0.040506463
• 摩尔折射率: 70.9485 cm^3
• 极化性: 27.054811 Å^3
• 极化表面积: 62.97 Å^2
• 可自由旋转的化学键: 3
• 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: 65-73°C, recrystallized ~85°C, melts at 191-193°C

安全信息

• 保存条件: -20°C Freezer, Under inert atmosphere

详细说明

Toronto Research Chemicals - D288815

A metabolite of Maraviroc.

参考文献

• Beaumont, K., et al.: Eur. J. Pharm. Sci., 12, 41 (2000)
• Walker, D.K., et al.: Drug Metab. Dispos., 33, 587 (2005).