[(2S,3R,5S)-5-[5-(2-bromoethenyl)-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methyl 2,2-dimethylpropanoate

• ChemBase编号: 80432
• 分子式: C16H21BrN2O6
• 平均质量: 417.25174
• 单一同位素质量: 416.0582984
• SMILES: n1([C@H]2O[C@@H](COC(=O)C(C)(C)C)[C@@H](C2)O)c(=O)[nH]c(=O)c(c1)/C=C/Br
• Canonical SMILES: Br/C=C/c1cn([C@@H]2C[C@H]([C@@H](O2)COC(=O)C(C)(C)C)O)c(=O)[nH]c1=O
• InChI: InChI=1S/C16H21BrN2O6/c1-16(2,3)14(22)24-8-11-10(20)6-12(25-11)19-7-9(4-5-17)13(21)18-15(19)23/h4-5,7,10-12,20H,6,8H2,1-3H3,(H,18,21,23)/t10-,11+,12+/m1/s1
• InChIKey: VYPLIMZAMFYHRU-WOPDTQHZSA-N

名称和登记号

名称

• IUPAC标准名: [(2S,3R,5S)-5-[5-(2-bromoethenyl)-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methyl 2,2-dimethylpropanoate
• IUPAC传统名: [(2S,3R,5S)-5-[5-(2-bromoethenyl)-2,4-dioxo-3H-pyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methyl 2,2-dimethylpropanoate
• 别名: {5-[5-(2-bromovinyl)-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl]-3-hydroxytetrahydrofuran-2-yl}methyl pivalate

登记号

• MDL号: MFCD00829821
• PubChem SID: 162067552
• PubChem CID: 71299442

理论计算性质

• Acid pKa: 9.341516
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.7440326
• LogD (pH = 7.4): 1.7392102
• Log P: 1.7440944
• 摩尔折射率: 90.5306 cm^3
• 极化性: 35.76268 Å^3
• 极化表面积: 105.17 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true