(3S,5R,7R,8S,9S,10R)-7-(hydroxymethyl)-3-(naphthalen-2-yl)-1,6-dioxa-2-azaspiro[4.5]decane-8,9,10-triol

• ChemBase编号: 6111
• 分子式: C18H21NO6
• 平均质量: 347.36244
• 单一同位素质量: 347.1368874
• SMILES: c1c2ccccc2ccc1[C@@H]1C[C@]2(ON1)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O
• Canonical SMILES: OC[C@H]1O[C@]2(ON[C@@H](C2)c2ccc3c(c2)cccc3)[C@@H]([C@H]([C@@H]1O)O)O
• InChI: InChI=1S/C18H21NO6/c20-9-14-15(21)16(22)17(23)18(24-14)8-13(19-25-18)12-6-5-10-3-1-2-4-11(10)7-12/h1-7,13-17,19-23H,8-9H2/t13-,14+,15+,16-,17+,18+/m0/s1
• InChIKey: ZCJBDRSKHARECB-PYTCMNEWSA-N

名称和登记号

名称

• IUPAC标准名: (3S,5R,7R,8S,9S,10R)-7-(hydroxymethyl)-3-(naphthalen-2-yl)-1,6-dioxa-2-azaspiro[4.5]decane-8,9,10-triol
• IUPAC传统名: (3S,5R,7R,8S,9S,10R)-7-(hydroxymethyl)-3-(naphthalen-2-yl)-1,6-dioxa-2-azaspiro[4.5]decane-8,9,10-triol
• 别名: (3S,5R,7R,8S,9S,10R)-7-(hydroxymethyl)-3-(2-naphthyl)-1,6-dioxa-2-azaspiro[4.5]decane-8,9,10-triol

登记号

• PubChem SID: 99444971; 160969536
• PubChem CID: 46937156

理论计算性质

JChem

• Acid pKa: 12.074514
• 质子受体: 7
• 质子供体: 5
• LogD (pH = 5.5): 0.5338792
• LogD (pH = 7.4): 0.55371225
• Log P: 0.55398035
• 摩尔折射率: 97.644 cm^3
• 极化性: 36.50152 Å^3
• 极化表面积: 111.41 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 0.14
• LOG S: -1.89
• 溶解度: 4.45e+00 g/l

详细说明

DrugBank - DB08500

Drug information: experimental