3-(2H3)methyl-2-(2-oxo-1,3-diazinan-1-yl)(2H5)butanoic acid

• ChemBase编号: 178382
• 分子式: C9H16N2O3
• 平均质量: 200.23494
• 单一同位素质量: 200.11609238
• SMILES: N1CCCN(C1=O)C(C(C)C)C(=O)O
• Canonical SMILES: CC(C(N1CCCNC1=O)C(=O)O)C
• InChI: InChI=1S/C9H16N2O3/c1-6(2)7(8(12)13)11-5-3-4-10-9(11)14/h6-7H,3-5H2,1-2H3,(H,10,14)(H,12,13)
• InChIKey: AFGBRTKUTJQHIP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(^2H₃)methyl-2-(2-oxo-1,3-diazinan-1-yl)(^2H₅)butanoic acid
• IUPAC传统名: 3-(^2H₃)methyl-2-(2-oxo-1,3-diazinan-1-yl)(^2H₅)butanoic acid
• 别名: (αS)-Tetrahydro-α-(1-methylethyl)-2-oxo-1(2H)-pyrimidineacetic Acid-d8; (S)-Tetrahydro-α-(1-methylethyl)-2-oxo-1(2H)-pyrimidineacetic Acid-d8

登记号

• PubChem SID: 164234292
• PubChem CID: 71752464

理论计算性质

• Acid pKa: 4.0830593
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.3000486
• LogD (pH = 7.4): -2.9796395
• Log P: 0.1298719
• 摩尔折射率: 50.3032 cm^3
• 极化性: 19.524504 Å^3
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Dimethyl Sulfoxide; Ethanol; Methanol
• 外观: White Solid

详细说明

Toronto Research Chemicals - T293902

Labelled Lopinavir (L469480) intermediate.

参考文献

• Sham, H., et al.: Antimicrob. Agents Chemother., 42, 3218 (1998)
• Hurst, M., et al.: Drugs, 60, 1371 (1998)
• Kempf, D., et al.: Antiviral Ther., 7, 165 (1998)