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

• ChemBase编号: 2184
• 分子式: C8H12N2O8
• 平均质量: 264.18948
• 单一同位素质量: 264.05936535
• SMILES: OC[C@H]1O[C@]2(NC(=O)N(O)C2=O)[C@H](O)[C@@H](O)[C@@H]1O
• Canonical SMILES: OC[C@H]1O[C@]2(NC(=O)N(C2=O)O)[C@@H]([C@H]([C@@H]1O)O)O
• InChI: InChI=1S/C8H12N2O8/c11-1-2-3(12)4(13)5(14)8(18-2)6(15)10(17)7(16)9-8/h2-5,11-14,17H,1H2,(H,9,16)/t2-,3-,4+,5-,8-/m1/s1
• InChIKey: IHDZZZHACPJCFJ-UXDJRKLDSA-N

名称和登记号

名称

• IUPAC标准名: (5R,7R,8S,9S,10R)-3,8,9,10-tetrahydroxy-7-(hydroxymethyl)-6-oxa-1,3-diazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: (5R,7R,8S,9S,10R)-3,8,9,10-tetrahydroxy-7-(hydroxymethyl)-6-oxa-1,3-diazaspiro[4.5]decane-2,4-dione
• 别名: 3,8,9,10-Tetrahydroxy-7-Hydroxymethyl-6-Oxa-1,3-Diaza-Spiro[4.5]Decane-2,4-Dione

登记号

• PubChem SID: 46508685; 160965637
• PubChem CID: 46936388

理论计算性质

JChem

• Acid pKa: 5.1126766
• 质子受体: 8
• 质子供体: 6
• LogD (pH = 5.5): -3.8533576
• LogD (pH = 7.4): -5.117205
• Log P: -3.3286788
• 摩尔折射率: 50.7306 cm^3
• 极化性: 20.81855 Å^3
• 极化表面积: 159.79 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: -2.29
• LOG S: 0.0
• 溶解度: 2.62e+02 g/l

详细说明

DrugBank - DB02447

Drug information: experimental