1-(naphthalen-1-yl)-2-(pyrrolidin-1-yl)pentan-1-one hydrochloride

• ChemBase编号: 174995
• 分子式: C19H24ClNO
• 平均质量: 317.85296
• 单一同位素质量: 317.15464207
• SMILES: Cl.c12cccc(c1cccc2)C(=O)C(CCC)N1CCCC1
• Canonical SMILES: CCCC(C(=O)c1cccc2c1cccc2)N1CCCC1.Cl
• InChI: InChI=1S/C19H23NO.ClH/c1-2-8-18(20-13-5-6-14-20)19(21)17-12-7-10-15-9-3-4-11-16(15)17;/h3-4,7,9-12,18H,2,5-6,8,13-14H2,1H3;1H
• InChIKey: ZXZHLWWXPQQYJX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(naphthalen-1-yl)-2-(pyrrolidin-1-yl)pentan-1-one hydrochloride
• IUPAC传统名: 1-(naphthalen-1-yl)-2-(pyrrolidin-1-yl)pentan-1-one hydrochloride
• 别名: 1-(1-Naphthalenyl)-2-(1-pyrrolidinyl-d8)-1-pentanone Hydrochloride; 1-Naphthyl Pyrovalerone-d8 Hydrochloride

登记号

• PubChem SID: 164230905
• PubChem CID: 11702467

理论计算性质

• Acid pKa: 17.693565
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.8312227
• LogD (pH = 7.4): 3.6007261
• Log P: 4.3535213
• 摩尔折射率: 87.4999 cm^3
• 极化性: 35.37073 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

详细说明

Toronto Research Chemicals - N377692

Labelled 1-Naphthyl Pyrovalerone (N377690). 1-Naphthyl Pyrovalerone is a structural isomer of Naphyrone (N377700), having the napthyl group attached at the 1, rather than 2, position. The physiological and toxicological properties of this compound have no