phosphoric acid ethyl (3R,4R,5S)-5-amino-4-acetamido-3-(pentan-3-yloxy)cyclohex-1-ene-1-carboxylate

• ChemBase编号: 245089
• 分子式: C16H31N2O8P
• 平均质量: 410.399701
• 单一同位素质量: 410.18180259
• SMILES: C1(=C[C@H]([C@@H]([C@H](C1)N)NC(=O)C)OC(CC)CC)C(=O)OCC.P(=O)(O)(O)O
• Canonical SMILES: OP(=O)(O)O.CCOC(=O)C1=C[C@H]([C@@H]([C@H](C1)N)NC(=O)C)OC(CC)CC
• InChI: InChI=1S/C16H28N2O4.H3O4P/c1-5-12(6-2)22-14-9-11(16(20)21-7-3)8-13(17)15(14)18-10(4)19;1-5(2,3)4/h9,12-15H,5-8,17H2,1-4H3,(H,18,19);(H3,1,2,3,4)/t13-,14+,15+;/m0./s1
• InChIKey: PGZUMBJQJWIWGJ-ONAKXNSWSA-N

名称和登记号

名称

• IUPAC标准名: phosphoric acid ethyl (3R,4R,5S)-5-amino-4-acetamido-3-(pentan-3-yloxy)cyclohex-1-ene-1-carboxylate
• IUPAC传统名: oseltamivir; phosphoric acid
• 别名: phosphoric acid ethyl (3R,4R,5S)-5-amino-4-acetamido-3-(pentan-3-yloxy)cyclohex-1-ene-1-carboxylate

登记号

• MDL号: MFCD08059548
• PubChem SID: 164300999
• PubChem CID: 78000

理论计算性质

• Acid pKa: 14.033634
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.8032612
• LogD (pH = 7.4): -0.7199175
• Log P: 1.1625985
• 摩尔折射率: 84.2034 cm^3
• 极化性: 33.440342 Å^3
• 极化表面积: 90.65 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 2.132

产品相关信息

• 纯度: 95%