(2E)-2-ethylidene-1,5-dimethyl-3,3-diphenylpyrrolidine

• ChemBase编号: 168609
• 分子式: C20H23N
• 平均质量: 277.40332
• 单一同位素质量: 277.18304974
• SMILES: C1C(/C(=C\C)/N(C1C)C)(c1ccccc1)c1ccccc1
• Canonical SMILES: C/C=C\1/N(C)C(CC1(c1ccccc1)c1ccccc1)C
• InChI: InChI=1S/C20H23N/c1-4-19-20(15-16(2)21(19)3,17-11-7-5-8-12-17)18-13-9-6-10-14-18/h4-14,16H,15H2,1-3H3/b19-4+
• InChIKey: AJRJPORIQGYFMT-RMOCHZDMSA-N

名称和登记号

名称

• IUPAC标准名: (2E)-2-ethylidene-1,5-dimethyl-3,3-diphenylpyrrolidine
• IUPAC传统名: EDDP
• 别名: 1,5-Dimethyl-3,3-diphenyl-2-ethylidenepyrrolidine; EDDP; 2-Ethylidene-3,3-diphenyl-1,5-dimethylpyrrolidine; 2-Ethylidene-1,5-dimethyl-3,3-diphenylpyrrolidine (cis/trans mixture)

登记号

• CAS号: 30223-73-5
• PubChem SID: 162262741
• PubChem CID: 5352621

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 1.2182828
• LogD (pH = 7.4): 2.4101324
• Log P: 4.6299644
• 摩尔折射率: 101.9382 cm^3
• 极化性: 34.9302 Å^3
• 极化表面积: 3.24 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Chloroform; Methanol
• 外观: Pale Yellow Oil

安全信息

• 保存条件: -20°C Freezer, Under Inert Atmosphere

详细说明

Toronto Research Chemicals - E919700

A metabolite of Methadone (M225865).

参考文献

• Sullivan, H., et al.: J. Med. Chem., 16, 909 (1973)
• Inturrisi, C., et al.: Clin. Pharmacol. Ther., 47, 565 (1973)
• Oda, Y., et al.: J. Pharmacol. Exp. Ther., 298, 1021 (1973)
• Lin, H., et al.: J. Anal. Toxicol., 28, 181 (1973)