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

• ChemBase编号: 1593
• 分子式: C8H12N2O7
• 平均质量: 248.19008
• 单一同位素质量: 248.06445073
• SMILES: OC[C@H]1O[C@]2(NC(=O)NC2=O)[C@H](O)[C@@H](O)[C@@H]1O
• Canonical SMILES: OC[C@H]1O[C@]2(NC(=O)NC2=O)[C@@H]([C@H]([C@@H]1O)O)O
• InChI: InChI=1S/C8H12N2O7/c11-1-2-3(12)4(13)5(14)8(17-2)6(15)9-7(16)10-8/h2-5,11-14H,1H2,(H2,9,10,15,16)/t2-,3-,4+,5-,8-/m1/s1
• InChIKey: QRXBDPYWCAAAAI-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)-6-oxa-1,3-diazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: (5R,7R,8S,9S,10R)-8,9,10-trihydroxy-7-(hydroxymethyl)-6-oxa-1,3-diazaspiro[4.5]decane-2,4-dione
• 别名: Beta-D-Glucopyranose Spirohydantoin

登记号

• PubChem SID: 46506762; 160965050
• PubChem CID: 11776755

理论计算性质

JChem

• Acid pKa: 5.3448725
• 质子受体: 7
• 质子供体: 6
• LogD (pH = 5.5): -3.703959
• LogD (pH = 7.4): -5.0237064
• Log P: -3.3254972
• 摩尔折射率: 48.966 cm^3
• 极化性: 20.086231 Å^3
• 极化表面积: 148.35 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: -2.32
• LOG S: -0.03
• 溶解度: 2.30e+02 g/l

详细说明

DrugBank - DB01823

Drug information: experimental