N-[(2S,3R,4E)-1-{[bis(2-cyanoethoxy)phosphoryl]oxy}-3-[(tert-butyldimethylsilyl)oxy]octadec-4-en-2-yl]butanamide

• ChemBase编号: 163342
• 分子式: C34H64N3O6PSi
• 平均质量: 669.947721
• 单一同位素质量: 669.43019995
• SMILES: C(CCCCCCCCCCC/C=C/[C@H]([C@H](COP(=O)(OCCC#N)OCCC#N)NC(=O)CCC)O[Si](C(C)(C)C)(C)C)C
• Canonical SMILES: CCCC(=O)N[C@H]([C@H](O[Si](C(C)(C)C)(C)C)/C=C/CCCCCCCCCCCCC)COP(=O)(OCCC#N)OCCC#N
• InChI: InChI=1S/C34H64N3O6PSi/c1-8-10-11-12-13-14-15-16-17-18-19-20-21-25-32(43-45(6,7)34(3,4)5)31(37-33(38)24-9-2)30-42-44(39,40-28-22-26-35)41-29-23-27-36/h21,25,31-32H,8-20,22-24,28-30H2,1-7H3,(H,37,38)/b25-21+/t31-,32+/m0/s1
• InChIKey: YEBADGFZGZSUBW-FYDKYZPWSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2S,3R,4E)-1-{[bis(2-cyanoethoxy)phosphoryl]oxy}-3-[(tert-butyldimethylsilyl)oxy]octadec-4-en-2-yl]butanamide
• IUPAC传统名: N-[(2S,3R,4E)-1-{[bis(2-cyanoethoxy)phosphoryl]oxy}-3-[(tert-butyldimethylsilyl)oxy]octadec-4-en-2-yl]butanamide
• 别名: 2-O-tert-Butyldimethylsilyl C4 Ceramide-1-(bis(2-cyanoethyl)phosphate

登记号

• PubChem SID: 162257477
• PubChem CID: 71314403

理论计算性质

• Acid pKa: 12.053643
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 7.845199
• LogD (pH = 7.4): 7.845191
• Log P: 7.8452
• 摩尔折射率: 179.7759 cm^3
• 极化性: 73.00177 Å^3
• 极化表面积: 130.67 Å^2
• 可自由旋转的化学键: 29
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: Chloroform
• 外观: Colorless syrup

详细说明

Toronto Research Chemicals - B691280

C4 Ceramide-1-phosphate (C262555) derivative.