[(4S)-3-[(tert-butoxy)carbonyl]-2,2-dimethyl-5-[(1E)-pentadec-1-en-1-yl]-1,3-oxazolidin-4-yl]methyl 2-(trimethylazaniumyl)ethyl phosphate

• ChemBase编号: 162600
• 分子式: C31H61N2O7P
• 平均质量: 604.799001
• 单一同位素质量: 604.42163893
• SMILES: CCCCCCCCCCCCC/C=C/C1[C@@H](N(C(O1)(C)C)C(=O)OC(C)(C)C)COP(=O)(OCC[N+](C)(C)C)[O-]
• Canonical SMILES: CCCCCCCCCCCCC/C=C/C1OC(N([C@H]1COP(=O)(OCC[N+](C)(C)C)[O-])C(=O)OC(C)(C)C)(C)C
• InChI: InChI=1S/C31H61N2O7P/c1-10-11-12-13-14-15-16-17-18-19-20-21-22-23-28-27(26-38-41(35,36)37-25-24-33(7,8)9)32(31(5,6)39-28)29(34)40-30(2,3)4/h22-23,27-28H,10-21,24-26H2,1-9H3/b23-22+/t27-,28?/m0/s1
• InChIKey: GJXFQGURLBKOCN-KSNWVGMLSA-N

名称和登记号

名称

• IUPAC标准名: [(4S)-3-[(tert-butoxy)carbonyl]-2,2-dimethyl-5-[(1E)-pentadec-1-en-1-yl]-1,3-oxazolidin-4-yl]methyl 2-(trimethylazaniumyl)ethyl phosphate
• IUPAC传统名: [(4S)-3-(tert-butoxycarbonyl)-2,2-dimethyl-5-[(1E)-pentadec-1-en-1-yl]-1,3-oxazolidin-4-yl]methyl 2-(trimethylammonio)ethyl phosphate
• 别名: N-Boc-[N-3-O-isopropylidene]-D-erythro-sphingosylphosphorylcholine

登记号

• PubChem SID: 162256735
• PubChem CID: 45038406

理论计算性质

• Acid pKa: 1.8644923
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 5.475856
• LogD (pH = 7.4): 5.475954
• Log P: 3.4523542
• 摩尔折射率: 177.2837 cm^3
• 极化性: 65.92599 Å^3
• 极化表面积: 97.36 Å^2
• 可自由旋转的化学键: 22
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: Chloroform
• 外观: Waxy Off-White Solid