N-[(2S,3S,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)piperidin-2-yl]acetamide

• ChemBase编号: 3501
• 分子式: C8H16N2O4
• 平均质量: 204.22364
• 单一同位素质量: 204.111007
• SMILES: CC(=O)N[C@@H]1NC[C@@H](CO)[C@H](O)[C@H]1O
• Canonical SMILES: OC[C@@H]1CN[C@H]([C@@H]([C@H]1O)O)NC(=O)C
• InChI: InChI=1S/C8H16N2O4/c1-4(12)10-8-7(14)6(13)5(3-11)2-9-8/h5-9,11,13-14H,2-3H2,1H3,(H,10,12)/t5-,6-,7+,8-/m0/s1
• InChIKey: IWVRQJNSUOIUFV-HSNKUXOKSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2S,3S,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)piperidin-2-yl]acetamide
• IUPAC传统名: N-[(2S,3S,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)piperidin-2-yl]acetamide
• 别名: (2r,3r,4s,5r)-2-Acetamido-3,4-Dihydroxy-5-Hydroxymethyl-Piperidinium

登记号

• PubChem SID: 160966940; 46508888
• PubChem CID: 46936809

理论计算性质

JChem

• Acid pKa: 12.390025
• 质子受体: 5
• 质子供体: 5
• LogD (pH = 5.5): -4.6597915
• LogD (pH = 7.4): -3.1469464
• Log P: -2.9136486
• 摩尔折射率: 47.6303 cm^3
• 极化性: 19.456116 Å^3
• 极化表面积: 101.82 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: -1.73
• LOG S: -0.56
• 溶解度: 5.61e+01 g/l

详细说明

DrugBank - DB03861

Drug information: experimental