4,4-difluoro-N-[(1S)-1-(4-hydroxyphenyl)-3-{3-[3-methyl-5-(propan-2-yl)-4H-1,2,4-triazol-4-yl]-8-azabicyclo[3.2.1]octan-8-yl}propyl]cyclohexane-1-carboxamide

• ChemBase编号: 171105
• 分子式: C29H41F2N5O2
• 平均质量: 529.6649464
• 单一同位素质量: 529.32283202
• SMILES: C12N(C(CC(C1)n1c(nnc1C)C(C)C)CC2)CC[C@H](NC(=O)C1CCC(CC1)(F)F)c1ccc(cc1)O
• Canonical SMILES: Oc1ccc(cc1)[C@@H](NC(=O)C1CCC(CC1)(F)F)CCN1C2CCC1CC(C2)n1c(C)nnc1C(C)C
• InChI: InChI=1S/C29H41F2N5O2/c1-18(2)27-34-33-19(3)36(27)24-16-22-6-7-23(17-24)35(22)15-12-26(20-4-8-25(37)9-5-20)32-28(38)21-10-13-29(30,31)14-11-21/h4-5,8-9,18,21-24,26,37H,6-7,10-17H2,1-3H3,(H,32,38)/t22?,23?,24?,26-/m0/s1
• InChIKey: FWOMXCBURQJRQH-WCINTBDISA-N

名称和登记号

名称

• IUPAC标准名: 4,4-difluoro-N-[(1S)-1-(4-hydroxyphenyl)-3-{3-[3-methyl-5-(propan-2-yl)-4H-1,2,4-triazol-4-yl]-8-azabicyclo[3.2.1]octan-8-yl}propyl]cyclohexane-1-carboxamide
• IUPAC传统名: 4,4-difluoro-N-[(1S)-1-(4-hydroxyphenyl)-3-[3-(3-isopropyl-5-methyl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]cyclohexane-1-carboxamide
• 别名: 4,4-Difluoro-N-[(1S)-1-(4-hydroxyphenyl)-3-[(3-exo)-3-[3-methyl-5-(1-methylethyl)-4H-1,2,4-triazol-4-yl]-8-azabicyclo[3.2.1]oct-8-yl]propyl]-cyclohexanecarboxamide; UK 437719; 4-Hydroxyphenyl Maraviroc

登记号

• CAS号: 856708-54-8
• PubChem SID: 164227015
• PubChem CID: 46781865

理论计算性质

• Acid pKa: 9.713078
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.007710861
• LogD (pH = 7.4): 1.412253
• Log P: 2.7193499
• 摩尔折射率: 144.8617 cm^3
• 极化性: 54.87172 Å^3
• 极化表面积: 83.28 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: Methanol
• 外观: Off-White to Pale Yellow Solid
• 熔点: 138-142°C

安全信息

• 保存条件: -20°C Freezer

详细说明

Toronto Research Chemicals - H950860

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)