2-{3-[(2H3)methylamino]propyl}-2-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-6-ol

• ChemBase编号: 170437
• 分子式: C18H22N2O
• 平均质量: 282.38008
• 单一同位素质量: 282.17321333
• SMILES: N1(c2c(CCc3c1cccc3)cc(cc2)O)CCCNC
• Canonical SMILES: CNCCCN1c2ccccc2CCc2c1ccc(c2)O
• InChI: InChI=1S/C18H22N2O/c1-19-11-4-12-20-17-6-3-2-5-14(17)7-8-15-13-16(21)9-10-18(15)20/h2-3,5-6,9-10,13,19,21H,4,7-8,11-12H2,1H3
• InChIKey: NVJBOLMRGMDGLD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3-[(^2H₃)methylamino]propyl}-2-azatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3(8),4,6,12,14-hexaen-6-ol
• IUPAC传统名: 2-{3-[(^2H₃)methylamino]propyl}-2-azatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3(8),4,6,12,14-hexaen-6-ol
• 别名: 10,11-Dihydro-5-[3-(methyl-d3-amino)propyl]-5H-dibenz[b,f]azepin-2-ol; 2-Hydroxydemethylimipramine-d3; 2-Hydroxydesmethylimipramine-d3; GP 36329-d3; 2-Hydroxy Desipramine-d3

登记号

• PubChem SID: 164226347
• PubChem CID: 46781780

理论计算性质

• Acid pKa: 10.6302395
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.37262517
• LogD (pH = 7.4): 1.0709714
• Log P: 3.1727824
• 摩尔折射率: 87.2918 cm^3
• 极化性: 33.38128 Å^3
• 极化表面积: 35.5 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
• 外观: Tan to Brown Solid
• 熔点: 151-153°C

安全信息

• 保存条件: -20°C Freezer

详细说明

Toronto Research Chemicals - H936502

A labelled metabolite of Desipramine.

参考文献

• De Jongh, G.D., et al.: Drug Metab. Dispos., 2, 48 (1981)
• Suckow, R.F., et al.: J. Pharm. Sci., 73, 1745 (1981)
• Fraser, A.D., et al.: J. Anal. Toxicol., 11,168 (1981)