1-phenyl-2-[(2H8)pyrrolidin-1-yl]pentan-1-one

• ChemBase编号: 166485
• 分子式: C15H21NO
• 平均质量: 231.33334
• 单一同位素质量: 231.1623143
• SMILES: c1cccc(c1)C(=O)C(CCC)N1CCCC1
• Canonical SMILES: CCCC(C(=O)c1ccccc1)N1CCCC1
• InChI: InChI=1S/C15H21NO/c1-2-8-14(16-11-6-7-12-16)15(17)13-9-4-3-5-10-13/h3-5,9-10,14H,2,6-8,11-12H2,1H3
• InChIKey: YDIIDRWHPFMLGR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-phenyl-2-[(^2H₈)pyrrolidin-1-yl]pentan-1-one
• IUPAC传统名: 1-phenyl-2-[(^2H₈)pyrrolidin-1-yl]pentan-1-one
• 别名: 1-Phenyl-2-(1-pyrrolidinyl-d8)-1-pentanone Hydrochloride; 2-(1-Pyrrolidinyl-d8)valerophenone Hydrochloride; 2-(Pyrrolidin-1-yl-d8)phenylpentan-1-one Hydrochloride; Pyrrolidinovalerophenone-d8 Hydrochloride; PVP-d8 Hydrochloride; α-Pyrrolidinopentiophenone-d8 Hydrochloride; α-PVP-d8 Hydrochloride; Desmethyl Pyrovalerone-d8 Hydrochloride Salt

登记号

• PubChem SID: 162260618
• PubChem CID: 71315754

理论计算性质

• Acid pKa: 17.90664
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.0026159
• LogD (pH = 7.4): 2.7510536
• Log P: 3.3640447
• 摩尔折射率: 71.0497 cm^3
• 极化性: 27.776812 Å^3
• 极化表面积: 20.31 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: DMSO
• 外观: Pale Brown Solid
• 熔点: 159-163°C

安全信息

• 保存条件: Hygroscopic, Refrigerator, Under Inert Atmosphere

详细说明

Toronto Research Chemicals - D291957

A labelled α-Pyrrolidinovalerophenone (PVP) (D291955). It is a stimulant compound developed in the 1960s and related to Pyrovalerone (P99775), which has been reported as a novel designer drug.

参考文献

• Fleckenstein, A., et al.: Eur. J. Pharmacol., 406, 1 (2000)
• Meltzer, P., et al.: J. Med. Chem., 44, 2619 (2000)
• Gorclick, D., et al.: Drugs, 64, 1547 (20040,