(2-bromoethoxy)({[(4S)-3-[(tert-butoxy)carbonyl]-2,2-dimethyl-5-[(1E)-pentadec-1-en-1-yl]-1,3-oxazolidin-4-yl]methoxy})phosphinic acid

• ChemBase编号: 162599
• 分子式: C28H53BrNO7P
• 平均质量: 626.600681
• 单一同位素质量: 625.27430167
• SMILES: CCCCCCCCCCCCC/C=C/C1[C@@H](N(C(O1)(C)C)C(=O)OC(C)(C)C)COP(=O)(OCCBr)O
• Canonical SMILES: CCCCCCCCCCCCC/C=C/C1OC(N([C@H]1COP(=O)(OCCBr)O)C(=O)OC(C)(C)C)(C)C
• InChI: InChI=1S/C28H53BrNO7P/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25-24(23-35-38(32,33)34-22-21-29)30(28(5,6)36-25)26(31)37-27(2,3)4/h19-20,24-25H,7-18,21-23H2,1-6H3,(H,32,33)/b20-19+/t24-,25?/m0/s1
• InChIKey: VNDADUIUBJVJTF-JDEQAZMXSA-N

名称和登记号

名称

• IUPAC标准名: (2-bromoethoxy)({[(4S)-3-[(tert-butoxy)carbonyl]-2,2-dimethyl-5-[(1E)-pentadec-1-en-1-yl]-1,3-oxazolidin-4-yl]methoxy})phosphinic acid
• IUPAC传统名: 2-bromoethoxy[(4S)-3-(tert-butoxycarbonyl)-2,2-dimethyl-5-[(1E)-pentadec-1-en-1-yl]-1,3-oxazolidin-4-yl]methoxyphosphinic acid
• 别名: N-Boc-[N-3-O-isopropylidene]-1-(-bromoethyl)phosphoryl-D-erythro-sphingosine

登记号

• PubChem SID: 162256734
• PubChem CID: 45038405

理论计算性质

• Acid pKa: 1.917418
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 6.095727
• LogD (pH = 7.4): 6.069971
• Log P: 8.446032
• 摩尔折射率: 156.7995 cm^3
• 极化性: 61.76819 Å^3
• 极化表面积: 94.53 Å^2
• 可自由旋转的化学键: 21
• 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