1-(3,4-dimethoxyphenyl)-3-(3-phenylpyrrolidin-1-yl)propan-1-one hydrochloride

• ChemBase编号: 192641
• 分子式: C21H26ClNO3
• 平均质量: 375.88904
• 单一同位素质量: 375.16012138
• SMILES: N1(CC(CC1)c1ccccc1)CCC(=O)c1cc(c(cc1)OC)OC.Cl
• Canonical SMILES: COc1cc(ccc1OC)C(=O)CCN1CCC(C1)c1ccccc1.Cl
• InChI: InChI=1S/C21H25NO3.ClH/c1-24-20-9-8-17(14-21(20)25-2)19(23)11-13-22-12-10-18(15-22)16-6-4-3-5-7-16;/h3-9,14,18H,10-13,15H2,1-2H3;1H
• InChIKey: OMXWSHSRIUWQSC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3,4-dimethoxyphenyl)-3-(3-phenylpyrrolidin-1-yl)propan-1-one hydrochloride
• IUPAC传统名: 1-(3,4-dimethoxyphenyl)-3-(3-phenylpyrrolidin-1-yl)propan-1-one hydrochloride

登记号

• PubChem SID: 164248551
• PubChem CID: 52993750

理论计算性质

• Acid pKa: 15.753542
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.23947226
• LogD (pH = 7.4): 1.9514127
• Log P: 3.2486362
• 摩尔折射率: 99.6232 cm^3
• 极化性: 38.626717 Å^3
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

分子性质

产品相关信息

• 成盐信息: HCl
• 分类: Derivatives & analogs of Natural Compounds