(R)-((1R)-1-phenylethyl [(4-acetamidophenyl)methyl]phosphonate)

• ChemBase编号: 6155
• 分子式: C17H19NO4P-
• 平均质量: 332.310821
• 单一同位素质量: 332.10516972
• SMILES: [O-]P(=O)(O[C@@H](c1ccccc1)C)Cc1ccc(NC(=O)C)cc1
• Canonical SMILES: CC(=O)Nc1ccc(cc1)CP(=O)(O[C@@H](c1ccccc1)C)[O-]
• InChI: InChI=1S/C17H20NO4P/c1-13(16-6-4-3-5-7-16)22-23(20,21)12-15-8-10-17(11-9-15)18-14(2)19/h3-11,13H,12H2,1-2H3,(H,18,19)(H,20,21)/p-1/t13-/m1/s1
• InChIKey: YPTMOJMDCPUCJT-CYBMUJFWSA-M

名称和登记号

名称

• IUPAC标准名: (R)-((1R)-1-phenylethyl [(4-acetamidophenyl)methyl]phosphonate)
• IUPAC传统名: (R)-((1R)-1-phenylethyl (4-acetamidophenyl)methylphosphonate)
• 别名: (1R)-1-PHENYLETHYL 4-(ACETYLAMINO)BENZYLPHOSPHONATE

登记号

• PubChem SID: 99445016; 160969580
• PubChem CID: 46937159

理论计算性质

JChem

• Acid pKa: 1.8861289
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.2740029
• LogD (pH = 7.4): 0.2535185
• Log P: 2.559073
• 摩尔折射率: 89.1694 cm^3
• 极化性: 34.631695 Å^3
• 极化表面积: 78.46 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 2.51
• LOG S: -3.79
• 溶解度: 5.69e-02 g/l

详细说明

DrugBank - DB08545

Drug information: experimental