benzyl N-[(1S)-3-[3-(3-{[(tert-butyldimethylsilyl)oxy]methyl}-5-(propan-2-yl)-4H-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-phenylpropyl]carbamate

• ChemBase编号: 166080
• 分子式: C36H53N5O3Si
• 平均质量: 631.92322
• 单一同位素质量: 631.39176711
• SMILES: C12N(C(CC(C1)n1c(nnc1CO[Si](C(C)(C)C)(C)C)C(C)C)CC2)CC[C@H](NC(=O)OCc1ccccc1)c1ccccc1
• Canonical SMILES: O=C(N[C@H](c1ccccc1)CCN1C2CCC1CC(C2)n1c(nnc1C(C)C)CO[Si](C(C)(C)C)(C)C)OCc1ccccc1
• InChI: InChI=1S/C36H53N5O3Si/c1-26(2)34-39-38-33(25-44-45(6,7)36(3,4)5)41(34)31-22-29-18-19-30(23-31)40(29)21-20-32(28-16-12-9-13-17-28)37-35(42)43-24-27-14-10-8-11-15-27/h8-17,26,29-32H,18-25H2,1-7H3,(H,37,42)/t29?,30?,31?,32-/m0/s1
• InChIKey: IQQIWOROFFKIJZ-OWXMFSIZSA-N

名称和登记号

名称

• IUPAC标准名: benzyl N-[(1S)-3-[3-(3-{[(tert-butyldimethylsilyl)oxy]methyl}-5-(propan-2-yl)-4H-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-phenylpropyl]carbamate
• IUPAC传统名: benzyl N-[(1S)-3-[3-(3-{[(tert-butyldimethylsilyl)oxy]methyl}-5-isopropyl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-phenylpropyl]carbamate
• 别名: N-Des-(4,4-difluorocyclohexanecarboxy)-N-carbobenzyloxy-3-tert-butyldimethylsilyloxymethyl Maraviroc

登记号

• PubChem SID: 162260213
• PubChem CID: 71315549

理论计算性质

• Acid pKa: 14.011478
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.744047
• LogD (pH = 7.4): 4.3794446
• Log P: 6.2237
• 摩尔折射率: 178.8693 cm^3
• 极化性: 71.394806 Å^3
• 极化表面积: 81.51 Å^2
• 可自由旋转的化学键: 14
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: Dichloromethane
• 外观: Light Yellow Solid

详细说明

Toronto Research Chemicals - D288575

Maraviroc (M193000) derivative.