6-{4-[hydroxy(4-nitrophenoxy)phosphoryl]butanamido}hexanoic acid

• ChemBase编号: 6027
• 分子式: C16H23N2O8P
• 平均质量: 402.336181
• 单一同位素质量: 402.11920234
• SMILES: c1(ccc(cc1)[N+](=O)[O-])O[P@](=O)(O)CCCC(=O)NCCCCCC(=O)O
• Canonical SMILES: O=C(NCCCCCC(=O)O)CCC[P@](=O)(Oc1ccc(cc1)[N+](=O)[O-])O
• InChI: InChI=1S/C16H23N2O8P/c19-15(17-11-3-1-2-6-16(20)21)5-4-12-27(24,25)26-14-9-7-13(8-10-14)18(22)23/h7-10H,1-6,11-12H2,(H,17,19)(H,20,21)(H,24,25)
• InChIKey: WYHHVZLGTMCKOR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{4-[hydroxy(4-nitrophenoxy)phosphoryl]butanamido}hexanoic acid
• IUPAC传统名: 6-{4-[hydroxy(4-nitrophenoxy)phosphoryl]butanamido}hexanoic acid
• 别名: 6-{4-[HYDROXY-(4-NITRO-PHENOXY)-PHOSPHORYL]-BUTYRYLAMINO}-HEXANOIC ACID

登记号

• PubChem SID: 160969452; 99444883
• PubChem CID: 449245

理论计算性质

JChem

• Acid pKa: 1.8196993
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -2.1144764
• LogD (pH = 7.4): -3.9093823
• Log P: 1.2394416
• 摩尔折射率: 95.8853 cm^3
• 极化性: 36.98902 Å^3
• 极化表面积: 158.75 Å^2
• 可自由旋转的化学键: 13
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 1.18
• LOG S: -4.35
• 溶解度: 1.80e-02 g/l

详细说明

DrugBank - DB08412

Drug information: experimental