{[hydroxy({2-[methyl(2-nitrophenyl)amino]ethoxy})phosphoryl]oxy}[(trifluoroberylliuide)oxy]phosphinic acid

• ChemBase编号: 5900
• 分子式: C9H13BeF3N2O9P2-
• 平均质量: 421.1624336
• 单一同位素质量: 421.01702013
• SMILES: [Be-](F)(F)(F)O[P@@](=O)(O)O[P@](=O)(O)OCCN(c1ccccc1[N+](=O)[O-])C
• Canonical SMILES: CN(c1ccccc1[N+](=O)[O-])CCO[P@](=O)(O[P@@](=O)(O[Be-](F)(F)F)O)O
• InChI: InChI=1S/C9H14N2O9P2.Be.3FH/c1-10(8-4-2-3-5-9(8)11(12)13)6-7-19-22(17,18)20-21(14,15)16;;;;/h2-5H,6-7H2,1H3,(H,17,18)(H2,14,15,16);;3*1H/q;+3;;;/p-4
• InChIKey: LIFJVXDWLUOXQS-UHFFFAOYSA-J

名称和登记号

名称

• IUPAC标准名: {[hydroxy({2-[methyl(2-nitrophenyl)amino]ethoxy})phosphoryl]oxy}[(trifluoroberylliuide)oxy]phosphinic acid
• IUPAC传统名: [hydroxy(2-[methyl(2-nitrophenyl)amino]ethoxy)phosphoryl]oxy(trifluoroberylliuide)oxyphosphinic acid
• 别名: N-METHYL O-NITROPHENYL AMINOETHYLDIPHOSPHATE BERYLLIUM TRIFLUORIDE

登记号

• PubChem SID: 160969326; 99444747
• PubChem CID: 0

理论计算性质

JChem

• Acid pKa: 2.0551429
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -1.2704402
• LogD (pH = 7.4): -1.7808641
• Log P: 2.7348
• 摩尔折射率: 79.1389 cm^3
• 极化性: 30.859379 Å^3
• 极化表面积: 151.35 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 2.61
• LOG S: -4.52
• 溶解度: 1.32e-02 g/l

详细说明

DrugBank - DB08276

Drug information: experimental