{[(2S)-1-{[(2-aminoethoxy)(hydroxy)phosphoryl]oxy}-3-(octyloxy)propan-2-yl]oxy}(heptyl)phosphinic acid

• ChemBase编号: 3230
• 分子式: C20H45NO8P2
• 平均质量: 489.520722
• 单一同位素质量: 489.26204067
• SMILES: CCCCCCCCOC[C@@H](CO[P@@](=O)(O)OCCN)O[P@](=O)(O)CCCCCCC
• Canonical SMILES: CCCCCCCCOC[C@H](O[P@@](=O)(CCCCCCC)O)CO[P@](=O)(OCCN)O
• InChI: InChI=1S/C20H45NO8P2/c1-3-5-7-9-10-12-15-26-18-20(19-28-31(24,25)27-16-14-21)29-30(22,23)17-13-11-8-6-4-2/h20H,3-19,21H2,1-2H3,(H,22,23)(H,24,25)/t20-/m0/s1
• InChIKey: RCCNUBYROFOKAU-FQEVSTJZSA-N

名称和登记号

名称

• IUPAC标准名: {[(2S)-1-{[(2-aminoethoxy)(hydroxy)phosphoryl]oxy}-3-(octyloxy)propan-2-yl]oxy}(heptyl)phosphinic acid
• IUPAC传统名: [(2S)-1-{[2-aminoethoxy(hydroxy)phosphoryl]oxy}-3-(octyloxy)propan-2-yl]oxy(heptyl)phosphinic acid
• 别名: 1-O-Octyl-2-Heptylphosphonyl-Sn-Glycero-3-Phosphoethanolamine

登记号

• PubChem SID: 160966673; 46504601
• PubChem CID: 46936718

理论计算性质

JChem

• Acid pKa: 0.75328225
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 0.2798836
• LogD (pH = 7.4): 0.2575665
• Log P: 2.3381188
• 摩尔折射率: 122.0493 cm^3
• 极化性: 49.436565 Å^3
• 极化表面积: 137.54 Å^2
• 可自由旋转的化学键: 23
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 2.7
• LOG S: -2.78
• 溶解度: 8.06e-01 g/l

详细说明

DrugBank - DB03565

Drug information: experimental