(2R)-2-{benzyl[(R)-methyl(phenyl)phosphoryl]amino}-N-hydroxy-4-methylpentanamide

• ChemBase编号: 6118
• 分子式: C20H27N2O3P
• 平均质量: 374.413741
• 单一同位素质量: 374.17592936
• SMILES: c1(ccccc1)[P@](=O)(C)N(Cc1ccccc1)[C@@H](C(=O)NO)CC(C)C
• Canonical SMILES: ONC(=O)[C@H](N([P@](=O)(c1ccccc1)C)Cc1ccccc1)CC(C)C
• InChI: InChI=1S/C20H27N2O3P/c1-16(2)14-19(20(23)21-24)22(15-17-10-6-4-7-11-17)26(3,25)18-12-8-5-9-13-18/h4-13,16,19,24H,14-15H2,1-3H3,(H,21,23)/t19-,26-/m1/s1
• InChIKey: KGUVBHLPMGERAT-NIYFSFCBSA-N

名称和登记号

名称

• IUPAC标准名: (2R)-2-{benzyl[(R)-methyl(phenyl)phosphoryl]amino}-N-hydroxy-4-methylpentanamide
• IUPAC传统名: (2R)-2-{benzyl[(R)-methyl(phenyl)phosphoryl]amino}-N-hydroxy-4-methylpentanamide
• 别名: N-[[2-METHYL-4-HYDROXYCARBAMOYL]BUT-4-YL-N]-BENZYL-P-[PHENYL]-P-[METHYL]PHOSPHINAMID

登记号

• PubChem SID: 160969543; 99444978
• PubChem CID: 9543420

理论计算性质

JChem

• Acid pKa: 8.71847
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.0261595
• LogD (pH = 7.4): 3.0215225
• Log P: 3.042
• 摩尔折射率: 104.4078 cm^3
• 极化性: 40.870487 Å^3
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 2.35
• LOG S: -4.72
• 溶解度: 7.15e-03 g/l

详细说明

DrugBank - DB08507

Drug information: experimental