(3S,5R,7R,8S,9S,10R)-7-(hydroxymethyl)-3-(4-methylphenyl)-1,6-dioxa-2-azaspiro[4.5]decane-8,9,10-triol

• ChemBase编号: 6114
• 分子式: C15H21NO6
• 平均质量: 311.33034
• 单一同位素质量: 311.1368874
• SMILES: c1cc(C)ccc1[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)c2ccc(cc2)C)[C@@H]([C@H]([C@@H]1O)O)O
• InChI: InChI=1S/C15H21NO6/c1-8-2-4-9(5-3-8)10-6-15(22-16-10)14(20)13(19)12(18)11(7-17)21-15/h2-5,10-14,16-20H,6-7H2,1H3/t10-,11+,12+,13-,14+,15+/m0/s1
• InChIKey: HRCKGDOSPBFICB-MZHQWRCYSA-N

名称和登记号

名称

• IUPAC标准名: (3S,5R,7R,8S,9S,10R)-7-(hydroxymethyl)-3-(4-methylphenyl)-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-(4-methylphenyl)-1,6-dioxa-2-azaspiro[4.5]decane-8,9,10-triol
• 别名: (3S,5R,7R,8S,9S,10R)-7-(hydroxymethyl)-3-(4-methylphenyl)-1,6-dioxa-2-azaspiro[4.5]decane-8,9,10-triol

登记号

• PubChem SID: 99444974; 160969539
• PubChem CID: 46937157

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): 0.058286276
• LogD (pH = 7.4): 0.07766296
• Log P: 0.07792498
• 摩尔折射率: 86.235 cm^3
• 极化性: 30.843685 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: -0.33
• LOG S: -1.05
• 溶解度: 2.79e+01 g/l

详细说明

DrugBank - DB08503

Drug information: experimental