(2S,3R,4E)-2-azido-1-[(2,2-dimethylpropanoyl)oxy]octadec-4-en-3-yl 2,2-dimethylpropanoate

• ChemBase编号: 161018
• 分子式: C28H51N3O4
• 平均质量: 493.72224
• 单一同位素质量: 493.38795713
• SMILES: O(C[C@@H]([C@@H](/C=C/CCCCCCCCCCCCC)OC(=O)C(C)(C)C)N=[N+]=[N-])C(=O)C(C)(C)C
• Canonical SMILES: CCCCCCCCCCCCC/C=C/[C@H]([C@H](COC(=O)C(C)(C)C)N=[N+]=[N-])OC(=O)C(C)(C)C
• InChI: InChI=1S/C28H51N3O4/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24(35-26(33)28(5,6)7)23(30-31-29)22-34-25(32)27(2,3)4/h20-21,23-24H,8-19,22H2,1-7H3/b21-20+/t23-,24+/m0/s1
• InChIKey: JLUIQNXSWIOAHS-UVAUYHEJSA-N

名称和登记号

名称

• IUPAC标准名: (2S,3R,4E)-2-azido-1-[(2,2-dimethylpropanoyl)oxy]octadec-4-en-3-yl 2,2-dimethylpropanoate
• IUPAC传统名: (2S,3R,4E)-2-azido-1-[(2,2-dimethylpropanoyl)oxy]octadec-4-en-3-yl 2,2-dimethylpropanoate
• 别名: (2S,3R,4E)-2-Azido-1,3-di-o-pivaloyl-4-octadecene-3-ol; 2-Azido-1,3-di-o-pivaloyl D-erythro-Sphingosine

登记号

• PubChem SID: 162255153
• PubChem CID: 46780532

理论计算性质

• Acid pKa: 16.11852
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 9.861084
• LogD (pH = 7.4): 9.861084
• Log P: 9.97513
• 摩尔折射率: 142.2348 cm^3
• 极化性: 55.84222 Å^3
• 极化表面积: 82.03 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: Hexane
• 外观: Colourless Oil

详细说明

Toronto Research Chemicals - A847625

A derivative of Sphingosine, a selective inhibitor of protein kinase C activity and phorbol dibutyrate binding in vitro in human platelets; does not inhibit protein kinase A or myosin light chain kinase; inhibits calmodulin-dependent enzymes; natural isom