1-(1-oxo-1-phenylpentan-2-yl)pyrrolidin-2-one

• ChemBase编号: 177229
• 分子式: C15H19NO2
• 平均质量: 245.31686
• 单一同位素质量: 245.14157885
• SMILES: C1CC(=O)N(C1)C(C(=O)c1ccccc1)CCC
• Canonical SMILES: CCCC(C(=O)c1ccccc1)N1CCCC1=O
• InChI: InChI=1S/C15H19NO2/c1-2-7-13(16-11-6-10-14(16)17)15(18)12-8-4-3-5-9-12/h3-5,8-9,13H,2,6-7,10-11H2,1H3
• InChIKey: PVRCOJVUGGZXTI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-oxo-1-phenylpentan-2-yl)pyrrolidin-2-one
• IUPAC传统名: 1-(1-oxo-1-phenylpentan-2-yl)pyrrolidin-2-one
• 别名: 1-(1-Benzoylbutyl)-2-pyrrolidinone; Oxo-PVP; α-(2-Oxopyrrolidino)valerophenone

登记号

• CAS号: 1220881-04-8
• PubChem SID: 164233139
• PubChem CID: 71751907

理论计算性质

• Acid pKa: 17.28178
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.4121442
• LogD (pH = 7.4): 2.4121444
• Log P: 2.4121444
• 摩尔折射率: 70.6752 cm^3
• 极化性: 27.430899 Å^3
• 极化表面积: 37.38 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

详细说明

Toronto Research Chemicals - P998530

A metabolite of the new designer drug α-Pyrrolidinovalerophenone (PVP) (D291955) in rat. Eleven metabolites of PVP could be identified. The involvement of nine different human cytochrome P 450 (CYP) isoenzymes in the side chain hydroxylation of PVP was in

参考文献

• Michaelis, W., et al.: J. Med. Chem., 13, 497 (1970)
• Shin, H., et al.: J. Anal. Toxicol., 20, 568 (1970)
• Peters, F., et al.: Biochem. Pharmacol., 74, 511 (1970)