(2-{[(S)-((2S)-2,3-bis[(9E,12E)-octadeca-9,12-dienoyloxy]propyl phosphonato)]oxy}ethyl)trimethylazanium

• ChemBase编号: 3964
• 分子式: C44H80NO8P
• 平均质量: 782.081661
• 单一同位素质量: 781.56215516
• SMILES: CCCCC/C=C/C/C=C/CCCCCCCC(=O)OC[C@@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC/C=C/C/C=C/CCCCC
• Canonical SMILES: CCCCC/C=C/C/C=C/CCCCCCCC(=O)OC[C@H](OC(=O)CCCCCCC/C=C/C/C=C/CCCCC)COP(=O)(OCC[N+](C)(C)C)[O-]
• InChI: InChI=1S/C44H80NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-43(46)50-40-42(41-52-54(48,49)51-39-38-45(3,4)5)53-44(47)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h14-17,20-23,42H,6-13,18-19,24-41H2,1-5H3/b16-14+,17-15+,22-20+,23-21+/t42-/m0/s1
• InChIKey: FVXDQWZBHIXIEJ-QLMRABNMSA-N

名称和登记号

名称

• IUPAC标准名: (2-{[(S)-((2S)-2,3-bis[(9E,12E)-octadeca-9,12-dienoyloxy]propyl phosphonato)]oxy}ethyl)trimethylazanium
• IUPAC传统名: (2-{[(S)-((2S)-2,3-bis[(9E,12E)-octadeca-9,12-dienoyloxy]propyl phosphonato)]oxy}ethyl)trimethylazanium
• 别名: Di-Linoleoyl-3-Sn-Phosphatidylcholine

登记号

• PubChem SID: 46506549; 160967399
• PubChem CID: 46936959

理论计算性质

JChem

• Acid pKa: 1.8550572
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 10.467888
• LogD (pH = 7.4): 10.467984
• Log P: 8.444385
• 摩尔折射率: 238.7355 cm^3
• 极化性: 88.782486 Å^3
• 极化表面积: 111.19 Å^2
• 可自由旋转的化学键: 40
• 里宾斯基五规则: false

ALOGPS 2.1

• Log P: 5.68
• LOG S: -7.42
• 溶解度: 3.16e-05 g/l

详细说明

DrugBank - DB04372

Drug information: experimental