(3-{5-chloro-2-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl}propyl)bis(2H3)methylamine hydrochloride

• ChemBase编号: 164822
• 分子式: C19H24Cl2N2
• 平均质量: 351.31326
• 单一同位素质量: 350.13165414
• SMILES: C1Cc2c(N(c3c1ccc(c3)Cl)CCCN(C)C)cccc2.Cl
• Canonical SMILES: CN(CCCN1c2ccccc2CCc2c1cc(Cl)cc2)C.Cl
• InChI: InChI=1S/C19H23ClN2.ClH/c1-21(2)12-5-13-22-18-7-4-3-6-15(18)8-9-16-10-11-17(20)14-19(16)22;/h3-4,6-7,10-11,14H,5,8-9,12-13H2,1-2H3;1H
• InChIKey: WIMWMKZEIBHDTH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (3-{5-chloro-2-azatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl}propyl)bis(^2H₃)methylamine hydrochloride
• IUPAC传统名: (3-{5-chloro-2-azatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl}propyl)bis(^2H₃)methylamine hydrochloride
• 别名: 3-Chloro-10,11-dihydro-N,N-(dimethyl-d6)-5H-dibenz[b,f]azepine-5-propanamine Hydrochloride; 3-Chloro-5-[3-(dimethylamino-d6)propyl]-10,11-dihydro-5H-dibenz[b,f]azepine Hydrochloride; Chlorimipramine-d6 Hydrochloride; Anafranil-d6; Clomicalm-d6; Clomipramine-d6 Hydrochloride

登记号

• PubChem SID: 162258956
• PubChem CID: 46781048

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.5952891
• LogD (pH = 7.4): 3.087254
• Log P: 4.8826137
• 摩尔折射率: 95.4104 cm^3
• 极化性: 36.47075 Å^3
• 极化表面积: 6.48 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: Chloroform; Water
• 外观: White to Off-White Solid
• 熔点: 189-190°C

安全信息

• 保存条件: -20°C Freezer

详细说明

Toronto Research Chemicals - C587052

Serotonin reuptake inhibitor. Antidepressant; antiobsessional agent.

参考文献

• Peters, M.D., et al.: Clin. Pharm., 9, 165 (1990)
• Adamczyk, M., et al.: Ther. Drug Monit., 17, 371 (1990)
• Poolsup, N., et al.: J. Clin. Pharm. Ther., 25, 197 (1990)
• Bose, D., et al.: J. Pharmacol. Toxicol. Methods, 52, 323 (1990)