2-{1-azabicyclo[2.2.2]octan-3-yl}-2-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene

• ChemBase编号: 177307
• 分子式: C21H24N2
• 平均质量: 304.42866
• 单一同位素质量: 304.19394878
• SMILES: C1Cc2c(N(c3c1cccc3)C1C3CCN(C1)CC3)cccc2
• Canonical SMILES: c1ccc2c(c1)N(C1CN3CCC1CC3)c1ccccc1CC2
• InChI: InChI=1S/C21H24N2/c1-3-7-19-16(5-1)9-10-17-6-2-4-8-20(17)23(19)21-15-22-13-11-18(21)12-14-22/h1-8,18,21H,9-15H2
• InChIKey: JCBQCKFFSPGEDY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-azabicyclo[2.2.2]octan-3-yl}-2-azatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3(8),4,6,12,14-hexaene
• IUPAC传统名: quinupramine
• 别名: 5-(1-Azabicyclo[2.2.2]oct-3-yl)-10,11-dihydro-5H-dibenz[b,f]azepine; 10,11-Dihydro-5-(3-quinuclidinyl)-5H-dibenz[b,f]azepine; Kevopril; Kinupril; LM 208; Quinupramine

登记号

• CAS号: 31721-17-2
• PubChem SID: 164233217
• PubChem CID: 93154

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.5420302
• LogD (pH = 7.4): 3.2438414
• Log P: 4.5756135
• 摩尔折射率: 95.6914 cm^3
• 极化性: 36.878677 Å^3
• 极化表面积: 6.48 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

详细说明

Toronto Research Chemicals - Q796700

Quinupramine is an analog of Imipramine (I465980). Quinupramine is used as an antidepressant.

参考文献

• Nakanishi, M., et al.: J. Med. Chem., 16, 214 (1973)
• Omen, G., et al.: Toxicology, 102, 23 (1973)
• Stevens, J., et al.: Chem. Res. Toxicol., 19, 1393 (1973)