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

• ChemBase编号: 1613
• 分子式: C8H13N3O7
• 平均质量: 263.20472
• 单一同位素质量: 263.07534977
• SMILES: 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)N)[C@@H]([C@H]([C@@H]1O)O)O
• InChI: InChI=1S/C8H13N3O7/c9-11-6(16)8(10-7(11)17)5(15)4(14)3(13)2(1-12)18-8/h2-5,12-15H,1,9H2,(H,10,17)/t2-,3-,4+,5-,8-/m1/s1
• InChIKey: KLJXQBRQPPSXPZ-UXDJRKLDSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 160965070; 46508980
• PubChem CID: 46936235

理论计算性质

JChem

• Acid pKa: 5.3289466
• 质子受体: 8
• 质子供体: 6
• LogD (pH = 5.5): -4.01
• LogD (pH = 7.4): -5.327064
• Log P: -3.6219728
• 摩尔折射率: 53.4501 cm^3
• 极化性: 21.514074 Å^3
• 极化表面积: 165.58 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: -2.22
• LOG S: -0.09
• 溶解度: 2.12e+02 g/l

详细说明

DrugBank - DB01843

Drug information: experimental