(2-aminoethoxy)[(2S)-2,3-bis(octadecanoyloxy)propoxy]phosphinic acid

• ChemBase编号: 1733
• 分子式: C41H82NO8P
• 平均质量: 748.065441
• 单一同位素质量: 747.57780522
• SMILES: CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](CO[P@@](=O)(O)OCCN)OC(=O)CCCCCCCCCCCCCCCCC
• Canonical SMILES: CCCCCCCCCCCCCCCCCC(=O)OC[C@H](OC(=O)CCCCCCCCCCCCCCCCC)CO[P@](=O)(OCCN)O
• InChI: InChI=1S/C41H82NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(43)47-37-39(38-49-51(45,46)48-36-35-42)50-41(44)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h39H,3-38,42H2,1-2H3,(H,45,46)/t39-/m0/s1
• InChIKey: LVNGJLRDBYCPGB-KDXMTYKHSA-N

名称和登记号

名称

• IUPAC标准名: (2-aminoethoxy)[(2S)-2,3-bis(octadecanoyloxy)propoxy]phosphinic acid
• IUPAC传统名: 2-aminoethoxy(2S)-2,3-bis(octadecanoyloxy)propoxyphosphinic acid
• 别名: Di-Stearoyl-3-Sn-Phosphatidylethanolamine; Phosphatidylethanolamine

登记号

• PubChem SID: 46506543; 160965189; 46507524
• PubChem CID: 17754131; 17754130

理论计算性质

JChem

• Acid pKa: 1.8688003
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 12.22915
• LogD (pH = 7.4): 12.228219
• Log P: 12.22919
• 摩尔折射率: 209.4079 cm^3
• 极化性: 84.399345 Å^3
• 极化表面积: 134.38 Å^2
• 可自由旋转的化学键: 43
• 里宾斯基五规则: false

ALOGPS 2.1

• Log P: 6.93
• LOG S: -7.29
• 溶解度: 4.03e-05 g/l

详细说明

DrugBank - DB01966

Drug information: experimental

DrugBank - DB04327

Drug information: experimental