tert-butyl N-[(2S,3R)-1,3-bis({[bis(2-cyanoethoxy)phosphoryl]oxy})octadecan-2-yl]carbamate

• ChemBase编号: 162648
• 分子式: C35H61N5O10P2
• 平均质量: 773.833862
• 单一同位素质量: 773.38936644
• SMILES: O(C[C@@H]([C@@H](CCCCCCCCCCCCCCC)OP(=O)(OCCC#N)OCCC#N)NC(=O)OC(C)(C)C)P(=O)(OCCC#N)OCCC#N
• Canonical SMILES: CCCCCCCCCCCCCCC[C@H]([C@@H](NC(=O)OC(C)(C)C)COP(=O)(OCCC#N)OCCC#N)OP(=O)(OCCC#N)OCCC#N
• InChI: InChI=1S/C35H61N5O10P2/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-22-33(50-52(43,46-29-20-25-38)47-30-21-26-39)32(40-34(41)49-35(2,3)4)31-48-51(42,44-27-18-23-36)45-28-19-24-37/h32-33H,5-22,27-31H2,1-4H3,(H,40,41)/t32-,33+/m0/s1
• InChIKey: XZUIAARMSMTWOD-JHOUSYSJSA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl N-[(2S,3R)-1,3-bis({[bis(2-cyanoethoxy)phosphoryl]oxy})octadecan-2-yl]carbamate
• IUPAC传统名: tert-butyl N-[(2S,3R)-1,3-bis({[bis(2-cyanoethoxy)phosphoryl]oxy})octadecan-2-yl]carbamate
• 别名: N-tert-Butyloxycarbonyl-D-erythro-dihydro-D-sphingosine-1,3-di-O-(phosphate Dicyanoethyl Ester)

登记号

• PubChem SID: 162256783
• PubChem CID: 71314173

理论计算性质

• Acid pKa: 10.913351
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 6.6211805
• LogD (pH = 7.4): 6.621064
• Log P: 6.621182
• 摩尔折射率: 194.5306 cm^3
• 极化性: 77.39385 Å^3
• 极化表面积: 223.01 Å^2
• 可自由旋转的化学键: 35
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: Methanol
• 外观: White Solid

详细说明

Toronto Research Chemicals - B667775

Side product in the preparation of sphingosine 1-phosphate analogs.