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

• ChemBase编号: 3155
• 分子式: C9H14N2O7
• 平均质量: 262.21666
• 单一同位素质量: 262.0801008
• SMILES: CN1C(=O)N[C@]2(O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C1=O
• Canonical SMILES: OC[C@H]1O[C@]2(NC(=O)N(C2=O)C)[C@@H]([C@H]([C@@H]1O)O)O
• InChI: InChI=1S/C9H14N2O7/c1-11-7(16)9(10-8(11)17)6(15)5(14)4(13)3(2-12)18-9/h3-6,12-15H,2H2,1H3,(H,10,17)/t3-,4-,5+,6-,9-/m1/s1
• InChIKey: RIUIMUSXAGXXON-QMGFNSACSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 160966599; 46505966
• PubChem CID: 46936693

理论计算性质

JChem

• Acid pKa: 5.4307556
• 质子受体: 7
• 质子供体: 5
• LogD (pH = 5.5): -3.4330816
• LogD (pH = 7.4): -4.76133
• Log P: -3.1018212
• 摩尔折射率: 53.8627 cm^3
• 极化性: 21.875675 Å^3
• 极化表面积: 139.56 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: -2.06
• LOG S: 0.11
• 溶解度: 3.34e+02 g/l

详细说明

DrugBank - DB03479

Drug information: experimental