5-[(2,2,2-2H3)ethyl]-2-methyl-4,4-diphenyl-3,4-dihydro-2H-pyrrole hydrochloride

• ChemBase编号: 168623
• 分子式: C19H22ClN
• 平均质量: 299.83768
• 单一同位素质量: 299.14407739
• SMILES: C1C(C(=NC1C)CC)(c1ccccc1)c1ccccc1.Cl
• Canonical SMILES: CCC1=NC(CC1(c1ccccc1)c1ccccc1)C.Cl
• InChI: InChI=1S/C19H21N.ClH/c1-3-18-19(14-15(2)20-18,16-10-6-4-7-11-16)17-12-8-5-9-13-17;/h4-13,15H,3,14H2,1-2H3;1H
• InChIKey: RFWQAFWWZQGUQU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(2,2,2-^2H₃)ethyl]-2-methyl-4,4-diphenyl-3,4-dihydro-2H-pyrrole hydrochloride
• IUPAC传统名: 2-[(2,2,2-^2H₃)ethyl]-5-methyl-3,3-diphenyl-4,5-dihydropyrrole hydrochloride
• 别名: 5-(Ethyl-d3)-3,4-dihydro-2-methyl-4,4-diphenyl-2H-pyrrole Hydrochloride Hemimethanolate; EMDP-d3 Hydrochloride Hemimethanolate; 2-Ethyl-5-methyl-3,3-diphenyl-1-pyrroline-d3 Hydrochloride Hemimethanolate

登记号

• PubChem SID: 162262755
• PubChem CID: 71316612

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 3.7998266
• LogD (pH = 7.4): 4.96895
• Log P: 5.05334
• 摩尔折射率: 94.8495 cm^3
• 极化性: 32.905735 Å^3
• 极化表面积: 12.36 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: false

详细说明

Toronto Research Chemicals - E923502

A labelled metabolite of Methadone (M225865) in man and in the rat.

参考文献

• Pohland, A., et al.: J. Med. Chem., 14, 194 (1971)
• Milroy, C., et al.: J. Clin. Pathol., 53, 277 (1971)
• Wolf, B., et al.: J. Forensic Sci., 49, 375 (1971)
• Totah, R., et al.: J. Pharmacol. Exp. Ther., 321, 389 (1971)