3-[3-methyl-5-(propan-2-yl)-4H-1,2,4-triazol-4-yl]-8-azabicyclo[3.2.1]octane

• ChemBase编号: 165855
• 分子式: C13H22N4
• 平均质量: 234.34058
• 单一同位素质量: 234.18444672
• SMILES: C12NC(CC(C1)n1c(nnc1C)C(C)C)CC2
• Canonical SMILES: Cc1nnc(n1C1CC2CCC(C1)N2)C(C)C
• InChI: InChI=1S/C13H22N4/c1-8(2)13-16-15-9(3)17(13)12-6-10-4-5-11(7-12)14-10/h8,10-12,14H,4-7H2,1-3H3
• InChIKey: CEIRCCADSFHOQD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-methyl-5-(propan-2-yl)-4H-1,2,4-triazol-4-yl]-8-azabicyclo[3.2.1]octane
• IUPAC传统名: 3-(3-isopropyl-5-methyl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octane
• 别名: (3-Exo)-3-[3-methyl-5-(1-methylethyl)-4H-1,2,4-triazol-4-yl]-8-Azabicyclo[3.2.1]octane; UK 408027; Des[1-(4,4-difluorocyclohexanecarboxamido)-1-phenylpropyl] Maraviroc; N-(1-Methylethyl)carbamic Acid 2-(Hydroxymethyl)-2-(methyl-d3)pentyl Ester; N-Isopropyl-2-methyl-d3-2-propyl-3-hydroxypropyl Carbamate

登记号

• CAS号: 1189878-05-4; 423165-07-5
• PubChem SID: 162259988
• PubChem CID: 9813426

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.4661684
• LogD (pH = 7.4): -2.3404748
• Log P: 0.77674156
• 摩尔折射率: 69.2463 cm^3
• 极化性: 26.35012 Å^3
• 极化表面积: 42.74 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: Chloroform; Dichloromethane; Ethyl Acetate
• 外观: Colourless Oil; Off-White to Pale Yellow Solid
• 熔点: 165-169°C

安全信息

• 保存条件: -20°C Freezer

详细说明

Toronto Research Chemicals - I872627

A deuterated intermediate in the synthesis of Carisoprodol.

Toronto Research Chemicals - D288810

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).