[(1R)-1-[4-(4-methoxyphenyl)benzenesulfonamido]-2-methylpropyl]phosphonic acid

• ChemBase编号: 5408
• 分子式: C17H22NO6PS
• 平均质量: 399.398441
• 单一同位素质量: 399.09054506
• SMILES: c1(ccc(cc1)OC)c1ccc(cc1)S(=O)(=O)N[C@@H](C(C)C)P(=O)(O)O
• Canonical SMILES: COc1ccc(cc1)c1ccc(cc1)S(=O)(=O)N[C@H](P(=O)(O)O)C(C)C
• InChI: InChI=1S/C17H22NO6PS/c1-12(2)17(25(19,20)21)18-26(22,23)16-10-6-14(7-11-16)13-4-8-15(24-3)9-5-13/h4-12,17-18H,1-3H3,(H2,19,20,21)/t17-/m1/s1
• InChIKey: BZVYQWLRCHLAGK-QGZVFWFLSA-N

名称和登记号

名称

• IUPAC标准名: [(1R)-1-[4-(4-methoxyphenyl)benzenesulfonamido]-2-methylpropyl]phosphonic acid
• IUPAC传统名: (1R)-1-[4-(4-methoxyphenyl)benzenesulfonamido]-2-methylpropylphosphonic acid
• 别名: (1R)-1-{[(4'-METHOXY-1,1'-BIPHENYL-4-YL)SULFONYL]AMINO}-2-METHYLPROPYLPHOSPHONIC ACID

登记号

• PubChem SID: 99444243; 160968837
• PubChem CID: 6852147

理论计算性质

JChem

• Acid pKa: 1.4801571
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 0.13027412
• LogD (pH = 7.4): 0.028792175
• Log P: 2.4291565
• 摩尔折射率: 98.9228 cm^3
• 极化性: 40.620808 Å^3
• 极化表面积: 112.93 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: 1.43
• LOG S: -2.94
• 溶解度: 4.61e-01 g/l

详细说明

DrugBank - DB07772

Drug information: experimental