tert-butyl N-[(1R)-1-(4-{[(tert-butyldimethylsilyl)oxy]methyl}cyclohexyl)ethyl]carbamate

• ChemBase编号: 162556
• 分子式: C20H41NO3Si
• 平均质量: 371.62994
• 单一同位素质量: 371.28557071
• SMILES: C(C1CCC(CC1)[C@H](NC(=O)OC(C)(C)C)C)O[Si](C(C)(C)C)(C)C
• Canonical SMILES: O=C(OC(C)(C)C)N[C@@H](C1CCC(CC1)CO[Si](C(C)(C)C)(C)C)C
• InChI: InChI=1S/C20H41NO3Si/c1-15(21-18(22)24-19(2,3)4)17-12-10-16(11-13-17)14-23-25(8,9)20(5,6)7/h15-17H,10-14H2,1-9H3,(H,21,22)/t15-,16?,17?/m1/s1
• InChIKey: NSBYCTYFQDFQKP-KLAILNCOSA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl N-[(1R)-1-(4-{[(tert-butyldimethylsilyl)oxy]methyl}cyclohexyl)ethyl]carbamate
• IUPAC传统名: tert-butyl N-[(1R)-1-(4-{[(tert-butyldimethylsilyl)oxy]methyl}cyclohexyl)ethyl]carbamate
• 别名: [(1R)-1-[4-[[[(1,1-Dimethylethyl)dimethylsilyl]oxy]methyl]cyclohexyl]ethyl]carbamic Acid 1,1-Dimethylethyl Ester; (R)-N-Boc-1-[4-(tert-butyldimethylsilyloxymethyl)cyclohexyl]ethan-1-amine

登记号

• CAS号: 672314-58-8
• PubChem SID: 162256691
• PubChem CID: 69717656

理论计算性质

• Acid pKa: 14.989203
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.804
• LogD (pH = 7.4): 4.804
• Log P: 4.804
• 摩尔折射率: 101.204 cm^3
• 极化性: 42.36044 Å^3
• 极化表面积: 47.56 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Ethyl Acetate
• 外观: Colourless Oil

详细说明

Toronto Research Chemicals - B644500

Intermediate in the production of Rho kinase inhibitors and neurite outgrowth promoters.

参考文献

• Gingras, K., et al.: Bioorg. Med. Chem. Lett., 14, 4931 (2004)