{3-[(4,6,13,15-2H4)-2-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]propyl}(methyl)amine hydrochloride

• ChemBase编号: 166296
• 分子式: C18H23ClN2
• 平均质量: 302.84162
• 单一同位素质量: 302.15497643
• SMILES: N1(c2c(CCc3c1cccc3)cccc2)CCCNC.Cl
• Canonical SMILES: CNCCCN1c2ccccc2CCc2c1cccc2.Cl
• InChI: InChI=1S/C18H22N2.ClH/c1-19-13-6-14-20-17-9-4-2-7-15(17)11-12-16-8-3-5-10-18(16)20;/h2-5,7-10,19H,6,11-14H2,1H3;1H
• InChIKey: XAEWZDYWZHIUCT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {3-[(4,6,13,15-^2H₄)-2-azatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]propyl}(methyl)amine hydrochloride
• IUPAC传统名: {3-[(4,6,13,15-^2H₄)-2-azatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]propyl}(methyl)amine hydrochloride
• 别名: 10,11-Dihydro-N-methyl-5H-dibenz[b,f]azepine-5-propanamine-d4; G-35020-d4; JB-8181-d4; NSc-114901-d4; Norpramin-d4; Nortimil-d4; Pertofran-d4; Pertofrane-d4; Petylyl-d4; Desipramine-2,4,6,8-d4 Hydrochloride

登记号

• CAS号: 61361-34-0
• PubChem SID: 162260429
• PubChem CID: 45038863

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.67586446
• LogD (pH = 7.4): 1.3685079
• Log P: 3.895521
• 摩尔折射率: 85.3109 cm^3
• 极化性: 32.8434 Å^3
• 极化表面积: 15.27 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Methanol; Water
• 外观: Beige Solid
• 熔点: >201°C (dec.)

安全信息

• 保存条件: -20°C Freezer

详细说明

Toronto Research Chemicals - D290052

Labelled tricyclic antidepressant that is a more potent inhibitor of the norepinephrine transporter than the serotonin transporter.

参考文献

• Checkley, S.A, et al.: Br. J. Psychiatry, 138. 248 (1981)
• Zhu, M.Y., et al.: J. Neurochem., 70, 1547 (1981)
• Okugawa, G., et al.: J. Neuroindocrinol., 11, 887 (1981)
• Torres, G.E., et al.: Nat. Rev. Neurosci., 4, 13 (1981)