hydroxy({5-hydroxy-6-methyl-4-[(1E)-[(2-oxoundecyl)imino]methyl]pyridin-3-yl}methoxy)phosphonous acid

• ChemBase编号: 5982
• 分子式: C19H32N2O6P
• 平均质量: 415.440941
• 单一同位素质量: 415.19979838
• SMILES: CCCCCCCCCC(=O)C/N=C/c1c(O)c(C)ncc1COP(O)(O)O
• Canonical SMILES: CCCCCCCCCC(=O)C/N=C/c1c(cnc(c1O)C)COP(O)(O)O
• InChI: InChI=1S/C19H33N2O6P/c1-3-4-5-6-7-8-9-10-17(22)12-20-13-18-16(14-27-28(24,25)26)11-21-15(2)19(18)23/h11,13,23-26,28H,3-10,12,14H2,1-2H3/b20-13+
• InChIKey: VERCTSZYCODNLU-DEDYPNTBSA-N

名称和登记号

名称

• IUPAC标准名: hydroxy({5-hydroxy-6-methyl-4-[(1E)-[(2-oxoundecyl)imino]methyl]pyridin-3-yl}methoxy)phosphonous acid
• IUPAC传统名: hydroxy({5-hydroxy-6-methyl-4-[(1E)-[(2-oxoundecyl)imino]methyl]pyridin-3-yl}methoxy)phosphonous acid
• 别名: 1-{[(1E)-(3-HYDROXY-2-METHYL-5-{[(TRIHYDROXY-LAMBDA^5^-PHOSPHANYL)OXY]METHYL}PYRIDIN-4-YL)METHYLIDENE]AMINO}UNDECAN-2-ONE

登记号

• PubChem SID: 160969407; 99444835
• PubChem CID: 46937144

理论计算性质

JChem

• Acid pKa: 8.39957
• 质子受体: 8
• 质子供体: 4
• LogD (pH = 5.5): 2.156245
• LogD (pH = 7.4): 0.90400636
• Log P: 2.4928
• 摩尔折射率: 109.7762 cm^3
• 极化性: 42.601475 Å^3
• 极化表面积: 132.47 Å^2
• 可自由旋转的化学键: 14
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 3.65
• LOG S: -4.46
• 溶解度: 1.44e-02 g/l

详细说明

DrugBank - DB08364

Drug information: experimental