(2R,3R,4S,5R,6R)-4-amino-2-(hexyloxy)-6-(hydroxymethyl)oxane-3,5-diol

• ChemBase编号: 5008
• 分子式: C12H25NO5
• 平均质量: 263.3306
• 单一同位素质量: 263.17327291
• SMILES: [C@H]1(OCCCCCC)[C@H](O)[C@H]([C@@H](O)[C@H](O1)CO)N
• Canonical SMILES: CCCCCCO[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)N)O
• InChI: InChI=1S/C12H25NO5/c1-2-3-4-5-6-17-12-11(16)9(13)10(15)8(7-14)18-12/h8-12,14-16H,2-7,13H2,1H3/t8-,9+,10+,11-,12-/m1/s1
• InChIKey: MSXUDXAZMKOOST-YBXAARCKSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3R,4S,5R,6R)-4-amino-2-(hexyloxy)-6-(hydroxymethyl)oxane-3,5-diol
• IUPAC传统名: (2R,3R,4S,5R,6R)-4-amino-2-(hexyloxy)-6-(hydroxymethyl)oxane-3,5-diol
• 别名: 4-AMINO-2-HEXYLOXY-6-HYDROXYMETHYL-TETRAHYDRO-PYRAN-3,5-DIOL

登记号

• PubChem SID: 99443828; 160968440
• PubChem CID: 448295

理论计算性质

JChem

• Acid pKa: 12.674377
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): -3.0332685
• LogD (pH = 7.4): -1.6022972
• Log P: -0.18325816
• 摩尔折射率: 65.4077 cm^3
• 极化性: 26.94129 Å^3
• 极化表面积: 105.17 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: -0.48
• LOG S: -0.86
• 溶解度: 3.61e+01 g/l

详细说明

DrugBank - DB07357

Drug information: experimental