tert-butyl 2-[(4R,6S)-6-[(E)-2-[4-(4-fluorophenyl)-2-hydroxy-6-(propan-2-yl)pyrimidin-5-yl]ethenyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate

• ChemBase编号: 163420
• 分子式: C27H35FN2O5
• 平均质量: 486.5756032
• 单一同位素质量: 486.25300045
• SMILES: n1c(nc(c(c1c1ccc(cc1)F)/C=C/[C@@H]1C[C@H](CC(=O)OC(C)(C)C)OC(O1)(C)C)C(C)C)O
• Canonical SMILES: O=C(OC(C)(C)C)C[C@H]1C[C@@H](/C=C/c2c(nc(nc2c2ccc(cc2)F)O)C(C)C)OC(O1)(C)C
• InChI: InChI=1S/C27H35FN2O5/c1-16(2)23-21(24(30-25(32)29-23)17-8-10-18(28)11-9-17)13-12-19-14-20(34-27(6,7)33-19)15-22(31)35-26(3,4)5/h8-13,16,19-20H,14-15H2,1-7H3,(H,29,30,32)/b13-12+/t19-,20-/m1/s1
• InChIKey: IZKGAXBYZXUXBA-OKLSWEBGSA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl 2-[(4R,6S)-6-[(E)-2-[4-(4-fluorophenyl)-2-hydroxy-6-(propan-2-yl)pyrimidin-5-yl]ethenyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate
• IUPAC传统名: tert-butyl 2-[(4R,6S)-6-[(E)-2-[4-(4-fluorophenyl)-2-hydroxy-6-isopropylpyrimidin-5-yl]ethenyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate
• 别名: tert-Butyl-7-[4-(4-fluorophenyl)-6-isopropyl-2-hydroxypyrimidin-5-yl]-(3R,5S)-isopropylidene-(E)-6-heptenoate

登记号

• PubChem SID: 162257555
• PubChem CID: 29975319

理论计算性质

• 质子供体: 1
• LogD (pH = 5.5): 5.9248567
• LogD (pH = 7.4): 5.9248576
• Log P: 5.924858
• 摩尔折射率: 132.621 cm^3
• 极化性: 52.23956 Å^3
• 极化表面积: 90.77 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false
• Acid pKa: 13.387482
• 质子受体: 6

分子性质

理化性质

• 溶解度: Chloroform; Methanol
• 外观: Brown Foam