(1R,2S,5R)-5-methyl-2-(propan-2-yl)cyclohexyl 5-(4-amino-5-fluoro-2-oxo-1,2-dihydropyrimidin-1-yl)-1,3-oxathiolane-2-carboxylate

• ChemBase编号: 866335
• 分子式: C18H26FN3O4S
• 平均质量: 399.4801432
• 单一同位素质量: 399.16280555
• SMILES: C[C@@H]1CC[C@H]([C@@H](C1)OC(=O)C1SCC(O1)n1cc(F)c(nc1=O)N)C(C)C
• Canonical SMILES: C[C@@H]1CC[C@H]([C@@H](C1)OC(=O)C1SCC(O1)n1cc(F)c(nc1=O)N)C(C)C
• InChI: InChI=1S/C18H26FN3O4S/c1-9(2)11-5-4-10(3)6-13(11)25-16(23)17-26-14(8-27-17)22-7-12(19)15(20)21-18(22)24/h7,9-11,13-14,17H,4-6,8H2,1-3H3,(H2,20,21,24)/t10-,11+,13-,14?,17?/m1/s1
• InChIKey: AUTCQXVTOIJYOT-URSAWGJDSA-N

名称和登记号

名称

• IUPAC标准名: (1R,2S,5R)-5-methyl-2-(propan-2-yl)cyclohexyl 5-(4-amino-5-fluoro-2-oxo-1,2-dihydropyrimidin-1-yl)-1,3-oxathiolane-2-carboxylate
• IUPAC传统名: (1R,2S,5R)-2-isopropyl-5-methylcyclohexyl 5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-1,3-oxathiolane-2-carboxylate
• 别名: 5-(4-氨基-5-氟-2-氧代-1(2H)-嘧啶)-1,3-氧硫杂环戊烷-2-甲酸 5-甲基-2-异丙基环己醇酯; EMtricitabine InterMediate- FCME

登记号

• CAS号: 147126-75-8

理论计算性质

• Acid pKa: 19.296999
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.753354
• LogD (pH = 7.4): 2.753354
• Log P: 2.753354
• 摩尔折射率: 99.1879 cm^3
• 极化性: 38.89245 Å^3
• 极化表面积: 94.22 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true