{[(2R)-2-dodecanamidohexyl]oxy}(2-hydroxyethoxy)phosphinic acid

• ChemBase编号: 5298
• 分子式: C20H42NO6P
• 平均质量: 423.524341
• 单一同位素质量: 423.2749747
• SMILES: C(=O)(CCCCCCCCCCC)N[C@@H](CO[P@@](=O)(O)OCCO)CCCC
• Canonical SMILES: CCCC[C@@H](NC(=O)CCCCCCCCCCC)CO[P@](=O)(OCCO)O
• InChI: InChI=1S/C20H42NO6P/c1-3-5-7-8-9-10-11-12-13-15-20(23)21-19(14-6-4-2)18-27-28(24,25)26-17-16-22/h19,22H,3-18H2,1-2H3,(H,21,23)(H,24,25)/t19-/m1/s1
• InChIKey: SLLQAGCLXXPCKZ-LJQANCHMSA-N

名称和登记号

名称

• IUPAC标准名: {[(2R)-2-dodecanamidohexyl]oxy}(2-hydroxyethoxy)phosphinic acid
• IUPAC传统名: [(2R)-2-dodecanamidohexyl]oxy(2-hydroxyethoxy)phosphinic acid
• 别名: PHOSPHONIC ACID 2-DODECANOYLAMINO-HEXYL ESTER PROPYL ESTER

登记号

• PubChem SID: 160968727; 99444128
• PubChem CID: 131505

理论计算性质

JChem

• Acid pKa: 1.9124706
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.2464397
• LogD (pH = 7.4): 2.2213972
• Log P: 4.490545
• 摩尔折射率: 111.4831 cm^3
• 极化性: 44.55337 Å^3
• 极化表面积: 105.09 Å^2
• 可自由旋转的化学键: 20
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 4.08
• LOG S: -5.26
• 溶解度: 2.30e-03 g/l

详细说明

DrugBank - DB07657

Drug information: experimental