3-acetyl-1-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]urea

• ChemBase编号: 2915
• 分子式: C9H16N2O7
• 平均质量: 264.23254
• 单一同位素质量: 264.09575086
• SMILES: CC(=O)NC(=O)N[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O
• Canonical SMILES: OC[C@@H]1O[C@H](NC(=O)NC(=O)C)[C@H]([C@@H]([C@H]1O)O)O
• InChI: InChI=1S/C9H16N2O7/c1-3(13)10-9(17)11-8-7(16)6(15)5(14)4(2-12)18-8/h4-8,12,14-16H,2H2,1H3,(H2,10,11,13,17)/t4-,5-,6+,7-,8-/m0/s1
• InChIKey: UQKBNLXZEGBQAF-RLMOJYMMSA-N

名称和登记号

名称

• IUPAC标准名: 3-acetyl-1-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]urea
• IUPAC传统名: 3-acetyl-1-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]urea
• 别名: N-Acetyl-N'-Beta-D-Glucopyranosyl Urea

登记号

• PubChem SID: 160966362; 46504854
• PubChem CID: 46936610

理论计算性质

JChem

• Acid pKa: 11.332493
• 质子受体: 7
• 质子供体: 6
• LogD (pH = 5.5): -3.5655122
• LogD (pH = 7.4): -3.5655618
• Log P: -3.5655117
• 摩尔折射率: 55.2673 cm^3
• 极化性: 22.560286 Å^3
• 极化表面积: 148.35 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: false

ALOGPS 2.1

• Log P: -2.26
• LOG S: -0.49
• 溶解度: 8.62e+01 g/l

详细说明

DrugBank - DB03218

Drug information: experimental