(2Z,3R,4S,5R,6R)-2-(hydroxyimino)-6-(hydroxymethyl)piperidine-3,4,5-triol

• ChemBase编号: 2117
• 分子式: C6H12N2O5
• 平均质量: 192.16988
• 单一同位素质量: 192.07462149
• SMILES: OC[C@H]1N/C(=N\O)/[C@@H](O)[C@@H](O)[C@@H]1O
• Canonical SMILES: OC[C@H]1N/C(=N\O)/[C@H]([C@H]([C@@H]1O)O)O
• InChI: InChI=1S/C6H12N2O5/c9-1-2-3(10)4(11)5(12)6(7-2)8-13/h2-5,9-13H,1H2,(H,7,8)/t2-,3-,4+,5+/m1/s1
• InChIKey: VBXHGXTYZGYTQG-MBMOQRBOSA-N

名称和登记号

名称

• IUPAC标准名: (2Z,3R,4S,5R,6R)-2-(hydroxyimino)-6-(hydroxymethyl)piperidine-3,4,5-triol
• IUPAC传统名: D-gluconhydroximo-1,5-lactam
• 别名: D-Gluconhydroximo-1,5-Lactam; D-Galactohydroximo-1,5-Lactam

登记号

• PubChem SID: 46507942; 46508446; 160965571
• PubChem CID: 10465168

理论计算性质

JChem

• Acid pKa: 9.566792
• 质子受体: 7
• 质子供体: 6
• LogD (pH = 5.5): -3.3538966
• LogD (pH = 7.4): -3.3567896
• Log P: -3.353854
• 摩尔折射率: 40.5503 cm^3
• 极化性: 16.380857 Å^3
• 极化表面积: 125.54 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: false

ALOGPS 2.1

• Log P: -2.62
• LOG S: -0.34
• 溶解度: 8.84e+01 g/l

详细说明

DrugBank - DB02376

Drug information: experimental

DrugBank - DB02525

Drug information: experimental