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

• ChemBase编号: 3477
• 分子式: C10H15N3O8
• 平均质量: 305.2414
• 单一同位素质量: 305.08591446
• SMILES: CC(=O)NN1C(=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)NC(=O)C)[C@@H]([C@H]([C@@H]1O)O)O
• InChI: InChI=1S/C10H15N3O8/c1-3(15)12-13-8(19)10(11-9(13)20)7(18)6(17)5(16)4(2-14)21-10/h4-7,14,16-18H,2H2,1H3,(H,11,20)(H,12,15)/t4-,5-,6+,7-,10-/m1/s1
• InChIKey: MAHIOGAAEAWGLR-WIWHXQPGSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5R,7R,8S,9S,10R)-8,9,10-trihydroxy-7-(hydroxymethyl)-2,4-dioxo-6-oxa-1,3-diazaspiro[4.5]decan-3-yl]acetamide
• IUPAC传统名: N-[(5R,7R,8S,9S,10R)-8,9,10-trihydroxy-7-(hydroxymethyl)-2,4-dioxo-6-oxa-1,3-diazaspiro[4.5]decan-3-yl]acetamide
• 别名: N-(8,9,10-Trihydroxy-7-Hydroxymethyl-2,4-Dioxo-6-Oxa-1,3-Diaza-Spiro[4.5]Dec-3-Yl-Acetamide

登记号

• PubChem SID: 160966916; 46506964
• PubChem CID: 46936802

理论计算性质

JChem

• Acid pKa: 5.3109107
• 质子受体: 8
• 质子供体: 6
• LogD (pH = 5.5): -4.3131366
• LogD (pH = 7.4): -5.6274834
• Log P: -3.9149466
• 摩尔折射率: 61.8319 cm^3
• 极化性: 25.043062 Å^3
• 极化表面积: 168.66 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: false

ALOGPS 2.1

• Log P: -2.05
• LOG S: -0.49
• 溶解度: 9.98e+01 g/l

详细说明

DrugBank - DB03835

Drug information: experimental