methyl N-[(2R,3S,4R,5R,6S)-2-carbamoyl-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]carbamate

• ChemBase编号: 3643
• 分子式: C9H16N2O8
• 平均质量: 280.23194
• 单一同位素质量: 280.09066548
• SMILES: COC(=O)N[C@]1(O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)C(=O)N
• Canonical SMILES: OC[C@@H]1O[C@@](NC(=O)OC)(C(=O)N)[C@H]([C@@H]([C@H]1O)O)O
• InChI: InChI=1S/C9H16N2O8/c1-18-8(17)11-9(7(10)16)6(15)5(14)4(13)3(2-12)19-9/h3-6,12-15H,2H2,1H3,(H2,10,16)(H,11,17)/t3-,4-,5+,6-,9+/m0/s1
• InChIKey: ZQTAMPRAONLFQI-HYMLEYLXSA-N

名称和登记号

名称

• IUPAC标准名: methyl N-[(2R,3S,4R,5R,6S)-2-carbamoyl-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]carbamate
• IUPAC传统名: methyl N-[(2R,3S,4R,5R,6S)-2-carbamoyl-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]carbamate
• 别名: 1-Deoxy-1-Methoxycarbamido-Beta-D-Gluco-2-Heptulopyranosonamide

登记号

• PubChem SID: 46507579; 160967081
• PubChem CID: 46936861

理论计算性质

JChem

• Acid pKa: 11.951047
• 质子受体: 7
• 质子供体: 6
• LogD (pH = 5.5): -3.3915572
• LogD (pH = 7.4): -3.3915687
• Log P: -3.3915572
• 摩尔折射率: 56.8129 cm^3
• 极化性: 23.345192 Å^3
• 极化表面积: 171.57 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: false

ALOGPS 2.1

• Log P: -2.38
• LOG S: -0.34
• 溶解度: 1.29e+02 g/l

详细说明

DrugBank - DB04013

Drug information: experimental