tert-butyl (5R)-4-{[(2,2-dimethylpropanoyl)oxy]methyl}-2,2-dimethyl-5-[(1E)-pentadec-1-en-1-yl]-1,3-oxazolidine-3-carboxylate

• ChemBase编号: 162639
• 分子式: C31H57NO5
• 平均质量: 523.78798
• 单一同位素质量: 523.42367393
• SMILES: N1(C([C@H](OC1(C)C)/C=C/CCCCCCCCCCCCC)COC(=O)C(C)(C)C)C(=O)OC(C)(C)C
• Canonical SMILES: CCCCCCCCCCCCC/C=C/[C@H]1OC(N(C1COC(=O)C(C)(C)C)C(=O)OC(C)(C)C)(C)C
• InChI: InChI=1S/C31H57NO5/c1-10-11-12-13-14-15-16-17-18-19-20-21-22-23-26-25(24-35-27(33)29(2,3)4)32(31(8,9)36-26)28(34)37-30(5,6)7/h22-23,25-26H,10-21,24H2,1-9H3/b23-22+/t25?,26-/m1/s1
• InChIKey: YFPNLZZRUPREPS-WDCHVCSMSA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl (5R)-4-{[(2,2-dimethylpropanoyl)oxy]methyl}-2,2-dimethyl-5-[(1E)-pentadec-1-en-1-yl]-1,3-oxazolidine-3-carboxylate
• IUPAC传统名: tert-butyl (5R)-4-{[(2,2-dimethylpropanoyl)oxy]methyl}-2,2-dimethyl-5-[(1E)-pentadec-1-en-1-yl]-1,3-oxazolidine-3-carboxylate
• 别名: N-Boc-1-pivaloyl-D-erythro-sphingosine-2,3-N,O-acetonide

登记号

• PubChem SID: 162256774
• PubChem CID: 71314170

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 9.582314
• LogD (pH = 7.4): 9.582314
• Log P: 9.582314
• 摩尔折射率: 151.9714 cm^3
• 极化性: 60.210274 Å^3
• 极化表面积: 65.07 Å^2
• 可自由旋转的化学键: 19
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: Dichloromethane; Ethyl Acetate; Methanol
• 外观: Colourless Oil

详细说明

Toronto Research Chemicals - B663890

A protected Sphingosine.