4-(2-{bis[(1,1-2H2)propyl]amino}ethyl)-2,3-dihydro-1H-indol-2-one hydrochloride

• ChemBase编号: 177595
• 分子式: C16H25ClN2O
• 平均质量: 296.8355
• 单一同位素质量: 296.16554111
• SMILES: c1cc(c2c(c1)NC(=O)C2)CCN(CCC)CCC.Cl
• Canonical SMILES: CCCN(CCC)CCc1cccc2c1CC(=O)N2.Cl
• InChI: InChI=1S/C16H24N2O.ClH/c1-3-9-18(10-4-2)11-8-13-6-5-7-15-14(13)12-16(19)17-15;/h5-7H,3-4,8-12H2,1-2H3,(H,17,19);1H
• InChIKey: XDXHAEQXIBQUEZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-{bis[(1,1-^2H₂)propyl]amino}ethyl)-2,3-dihydro-1H-indol-2-one hydrochloride
• IUPAC传统名: 4-{2-[bis(1,1-^2H₂)propylamino]ethyl}-1,3-dihydroindol-2-one hydrochloride
• 别名: 4-[2-(Dipropylamino-d4)ethyl]-1,3-dihydro-2H-indol-2-one Hydrochloride; 4-[2-(Di-n-propylamino-d4)ethyl]-2(3H)-indolone Hydrochloride; SKF-101468A-d4; Requip-d4; Ropinirole-d4 Hydrochloride

登记号

• PubChem SID: 164233505
• PubChem CID: 71752103

理论计算性质

• Acid pKa: 13.235698
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.4123002
• LogD (pH = 7.4): 0.361759
• Log P: 3.0607688
• 摩尔折射率: 81.4278 cm^3
• 极化性: 30.668533 Å^3
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Acetonitrile; Methanol; Water
• 外观: Tan Solid
• 熔点: 225-231°C

安全信息

• 保存条件: -20°C Freezer

详细说明

Toronto Research Chemicals - R641003

Labelled Ropinirole (R641000), an antiparkinsonian agent. A selective dopamine D2-receptor agonist.

参考文献

• Eden, R.J., et al.: Pharmacol. Biochem. Behav., 38, 147 (1991)
• Rascol, O., et al.: Mov. Disord., 13, 39 (1991)