(4R)-5-fluoro-4-hydroxy-1,2,3,4-tetrahydropyrimidin-2-one

• ChemBase编号: 3755
• 分子式: C4H5FN2O2
• 平均质量: 132.0931032
• 单一同位素质量: 132.03350563
• SMILES: O[C@H]1NC(=O)NC=C1F
• Canonical SMILES: O=C1NC=C([C@H](N1)O)F
• InChI: InChI=1S/C4H5FN2O2/c5-2-1-6-4(9)7-3(2)8/h1,3,8H,(H2,6,7,9)/t3-/m1/s1
• InChIKey: PRVUBDAKZJCBTI-GSVOUGTGSA-N

名称和登记号

名称

• IUPAC标准名: (4R)-5-fluoro-4-hydroxy-1,2,3,4-tetrahydropyrimidin-2-one
• IUPAC传统名: (4R)-5-fluoro-4-hydroxy-3,4-dihydro-1H-pyrimidin-2-one
• 别名: 5-Fluoro-4-(S)-Hydroxy-3,4-Dihydropyrimidine

登记号

• PubChem SID: 160967193; 46506652
• PubChem CID: 17753982

理论计算性质

JChem

• Acid pKa: 9.251105
• 质子受体: 2
• 质子供体: 3
• LogD (pH = 5.5): -1.3762382
• LogD (pH = 7.4): -1.3815508
• Log P: -1.37617
• 摩尔折射率: 26.9728 cm^3
• 极化性: 10.102639 Å^3
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: -1.28
• LOG S: -0.56
• 溶解度: 3.61e+01 g/l

详细说明

DrugBank - DB04135

Drug information: experimental