(3R,4R)-3-hydroxy-4-{[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy}piperidin-2-one

• ChemBase编号: 3370
• 分子式: C10H17NO7
• 平均质量: 263.24448
• 单一同位素质量: 263.10050189
• SMILES: O[C@H]1CO[C@@H](O[C@@H]2CCNC(=O)[C@@H]2O)[C@H](O)[C@H]1O
• Canonical SMILES: O[C@H]1C(=O)NCC[C@H]1O[C@@H]1OC[C@@H]([C@@H]([C@H]1O)O)O
• InChI: InChI=1S/C10H17NO7/c12-4-3-17-10(8(15)6(4)13)18-5-1-2-11-9(16)7(5)14/h4-8,10,12-15H,1-3H2,(H,11,16)/t4-,5+,6-,7+,8+,10-/m0/s1
• InChIKey: BHZMHPRIYUPDCT-SANCVPIZSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-3-hydroxy-4-{[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy}piperidin-2-one
• IUPAC传统名: (3R,4R)-3-hydroxy-4-{[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy}piperidin-2-one
• 别名: 3-Hydroxy-4-(3,4,5-Trihydroxy-Tetrahydro-Pyran-2-Yloxy)-Piperidin-2-One

登记号

• PubChem SID: 160966811; 46506465
• PubChem CID: 46936767

理论计算性质

JChem

• Acid pKa: 11.908309
• 质子受体: 7
• 质子供体: 5
• LogD (pH = 5.5): -3.294305
• LogD (pH = 7.4): -3.2943182
• Log P: -3.2943048
• 摩尔折射率: 56.1198 cm^3
• 极化性: 23.090034 Å^3
• 极化表面积: 128.48 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: -2.63
• LOG S: 0.12
• 溶解度: 3.45e+02 g/l

详细说明

DrugBank - DB03717

Drug information: experimental