(5R,7R,8S,9S,10R)-8,9,10-trihydroxy-7-(hydroxymethyl)-2-sulfanylidene-6-oxa-1,3-diazaspiro[4.5]decan-4-one

• ChemBase编号: 2673
• 分子式: C8H12N2O6S
• 平均质量: 264.25568
• 单一同位素质量: 264.04160711
• SMILES: OC[C@H]1O[C@]2(NC(=S)NC2=O)[C@H](O)[C@@H](O)[C@@H]1O
• Canonical SMILES: OC[C@H]1O[C@]2(NC(=S)NC2=O)[C@@H]([C@H]([C@@H]1O)O)O
• InChI: InChI=1S/C8H12N2O6S/c11-1-2-3(12)4(13)5(14)8(16-2)6(15)9-7(17)10-8/h2-5,11-14H,1H2,(H2,9,10,15,17)/t2-,3-,4+,5-,8-/m1/s1
• InChIKey: OEWLGQKSTDZKFN-UXDJRKLDSA-N

名称和登记号

名称

• IUPAC标准名: (5R,7R,8S,9S,10R)-8,9,10-trihydroxy-7-(hydroxymethyl)-2-sulfanylidene-6-oxa-1,3-diazaspiro[4.5]decan-4-one
• IUPAC传统名: (5R,7R,8S,9S,10R)-8,9,10-trihydroxy-7-(hydroxymethyl)-2-sulfanylidene-6-oxa-1,3-diazaspiro[4.5]decan-4-one
• 别名: 8,9,10-Trihydroxy-7-Hydroxymethyl-2-Thioxo-6-Oxa-1,3-Diaza-Spiro[4.5]Decan-4-One

登记号

• PubChem SID: 46505703; 160966122
• PubChem CID: 46936539

理论计算性质

JChem

• Acid pKa: 9.212532
• 质子受体: 6
• 质子供体: 6
• LogD (pH = 5.5): -2.4358523
• LogD (pH = 7.4): -2.4423294
• Log P: -2.4356277
• 摩尔折射率: 56.9569 cm^3
• 极化性: 23.232502 Å^3
• 极化表面积: 131.28 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: -1.62
• LOG S: -1.21
• 溶解度: 1.62e+01 g/l

详细说明

DrugBank - DB02964

Drug information: experimental