({2-bromo-4-[(2R)-3-oxo-2,3-diphenylpropyl]phenyl}difluoromethyl)phosphonic acid

• ChemBase编号: 4914
• 分子式: C22H18BrF2O4P
• 平均质量: 495.2504874
• 单一同位素质量: 494.00941413
• SMILES: O=C(c1ccccc1)[C@@H](c1ccccc1)Cc1cc(Br)c(cc1)C(F)(F)P(=O)(O)O
• Canonical SMILES: O=C([C@@H](c1ccccc1)Cc1ccc(c(c1)Br)C(P(=O)(O)O)(F)F)c1ccccc1
• InChI: InChI=1S/C22H18BrF2O4P/c23-20-14-15(11-12-19(20)22(24,25)30(27,28)29)13-18(16-7-3-1-4-8-16)21(26)17-9-5-2-6-10-17/h1-12,14,18H,13H2,(H2,27,28,29)/t18-/m1/s1
• InChIKey: WDTMVBQZDFMOIK-GOSISDBHSA-N

名称和登记号

名称

• IUPAC标准名: ({2-bromo-4-[(2R)-3-oxo-2,3-diphenylpropyl]phenyl}difluoromethyl)phosphonic acid
• IUPAC传统名: {2-bromo-4-[(2R)-3-oxo-2,3-diphenylpropyl]phenyl}difluoromethylphosphonic acid
• 别名: [{2-bromo-4-[(2R)-3-oxo-2,3-diphenylpropyl]phenyl}(difluoro)methyl]phosphonic acid

登记号

• PubChem SID: 160968346; 99443734
• PubChem CID: 24808499

理论计算性质

JChem

• Acid pKa: 0.49037528
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.1486223
• LogD (pH = 7.4): 2.706074
• Log P: 5.463567
• 摩尔折射率: 114.7979 cm^3
• 极化性: 43.439796 Å^3
• 极化表面积: 74.6 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

ALOGPS 2.1

• Log P: 3.37
• LOG S: -5.99
• 溶解度: 5.07e-04 g/l

详细说明

DrugBank - DB07263

Drug information: experimental