(2R)-1-{[(R)-((2S)-2,3-dihydroxypropyl phosphonato)]oxy}-3-(pentanoyloxy)propan-2-yl octanoate

• ChemBase编号: 5000
• 分子式: C19H36O10P-
• 平均质量: 455.456901
• 单一同位素质量: 455.20460898
• SMILES: OC[C@H](O)COP(=O)([O-])OC[C@@H](COC(=O)CCCC)OC(=O)CCCCCCC
• Canonical SMILES: CCCCC(=O)OC[C@@H](OC(=O)CCCCCCC)COP(=O)(OC[C@H](CO)O)[O-]
• InChI: InChI=1S/C19H37O10P/c1-3-5-7-8-9-11-19(23)29-17(14-26-18(22)10-6-4-2)15-28-30(24,25)27-13-16(21)12-20/h16-17,20-21H,3-15H2,1-2H3,(H,24,25)/p-1/t16-,17+/m0/s1
• InChIKey: UQSXQYRZHMGKIE-DLBZAZTESA-M

名称和登记号

名称

• IUPAC标准名: (2R)-1-{[(R)-((2S)-2,3-dihydroxypropyl phosphonato)]oxy}-3-(pentanoyloxy)propan-2-yl octanoate
• IUPAC传统名: (2R)-1-{[(R)-((2S)-2,3-dihydroxypropyl phosphonato)]oxy}-3-(pentanoyloxy)propan-2-yl octanoate
• 别名: (1S)-2-{[{[(2S)-2,3-DIHYDROXYPROPYL]OXY}(HYDROXY)PHOSPHORYL]OXY}-1-[(PENTANOYLOXY)METHYL]ETHYL OCTANOATE

登记号

• PubChem SID: 99443820; 160968432
• PubChem CID: 5287637

理论计算性质

JChem

• Acid pKa: 1.8907738
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.13843308
• LogD (pH = 7.4): 0.11416624
• Log P: 2.4902468
• 摩尔折射率: 106.7682 cm^3
• 极化性: 43.73361 Å^3
• 极化表面积: 151.65 Å^2
• 可自由旋转的化学键: 21
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 1.87
• LOG S: -2.47
• 溶解度: 1.59e+00 g/l

详细说明

DrugBank - DB07349

Drug information: experimental