(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-phenylpropan-1-amine

• ChemBase编号: 166079
• 分子式: C28H47N5OSi
• 平均质量: 497.79118
• 单一同位素质量: 497.35498768
• SMILES: C12N(C(CC(C1)n1c(nnc1CO[Si](C(C)(C)C)(C)C)C(C)C)CC2)CC[C@H](N)c1ccccc1
• Canonical SMILES: N[C@H](c1ccccc1)CCN1C2CCC1CC(C2)n1c(nnc1C(C)C)CO[Si](C(C)(C)C)(C)C
• InChI: InChI=1S/C28H47N5OSi/c1-20(2)27-31-30-26(19-34-35(6,7)28(3,4)5)33(27)24-17-22-13-14-23(18-24)32(22)16-15-25(29)21-11-9-8-10-12-21/h8-12,20,22-25H,13-19,29H2,1-7H3/t22?,23?,24?,25-/m0/s1
• InChIKey: VWTBEKFRQZYVLR-DGGBHQDZSA-N

名称和登记号

名称

• IUPAC标准名: (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-phenylpropan-1-amine
• IUPAC传统名: (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-phenylpropan-1-amine
• 别名: N-Des-(4,4-difluorocyclohexanecarboxy)-3-tert-butyldimethylsilyloxymethyl Maraviroc

登记号

• PubChem SID: 162260212
• PubChem CID: 71315548

理论计算性质

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.3457327
• LogD (pH = 7.4): 0.38654417
• Log P: 3.9952
• 摩尔折射率: 143.1893 cm^3
• 极化性: 57.755074 Å^3
• 极化表面积: 69.2 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Chloroform
• 外观: Clear Sticky Oil

详细说明

Toronto Research Chemicals - D288570

Maraviroc (M193000) derivative.