1-[(2R,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,3-dihydro-1H-1,3-diazepin-2-one

• ChemBase编号: 2883
• 分子式: C10H14N2O5
• 平均质量: 242.22856
• 单一同位素质量: 242.09027156
• SMILES: OC[C@@H]1O[C@H]([C@H](O)[C@H]1O)n1cccc[nH]c1=O
• Canonical SMILES: OC[C@@H]1O[C@H]([C@@H]([C@H]1O)O)n1cccc[nH]c1=O
• InChI: InChI=1S/C10H14N2O5/c13-5-6-7(14)8(15)9(17-6)12-4-2-1-3-11-10(12)16/h1-4,6-9,13-15H,5H2,(H,11,16)/t6-,7-,8+,9+/m0/s1
• InChIKey: MEPCJRCEYSZBDO-RBXMUDONSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2R,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,3-dihydro-1H-1,3-diazepin-2-one
• IUPAC传统名: 1-[(2R,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-1,3-diazepin-2-one
• 别名: 1-Beta-Ribofuranosyl-1,3-Diazepinone

登记号

• PubChem SID: 46505407; 160966330
• PubChem CID: 46936597

理论计算性质

JChem

• Acid pKa: 10.287511
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): -2.0466835
• LogD (pH = 7.4): -2.047176
• Log P: -2.0466774
• 摩尔折射率: 57.2595 cm^3
• 极化性: 22.28115 Å^3
• 极化表面积: 102.26 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: -1.36
• LOG S: -0.12
• 溶解度: 1.83e+02 g/l

详细说明

DrugBank - DB03185

Drug information: experimental