9-[2-(dimethylamino)ethyl]-2-methyl-2,9-diazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one

• ChemBase编号: 126955
• 分子式: C18H21N3O
• 平均质量: 295.37884
• 单一同位素质量: 295.16846231
• SMILES: O=c1c2c(cccc2)n(c2c(n1CCN(C)C)cccc2)C
• Canonical SMILES: CN(CCn1c2ccccc2n(c2c(c1=O)cccc2)C)C
• InChI: InChI=1S/C18H21N3O/c1-19(2)12-13-21-17-11-7-6-10-16(17)20(3)15-9-5-4-8-14(15)18(21)22/h4-11H,12-13H2,1-3H3
• InChIKey: QPGGEKPRGVJKQB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-[2-(dimethylamino)ethyl]-2-methyl-2,9-diazatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one
• IUPAC传统名: dibenzepin
• 别名: Dibenzepin; 10-[2-(Dimethylamino)ethyl]-5,10-dihydro-5-(methyl-d3)-11H-dibenzo[b,e][1,4]diazepin-11-one; 5-(Methyl-d3)-10β-dimethylaminoethyl-10,11-dihydro-11-oxodibenzo[b,e][1,4]diazepine; Dibenzepine-d3; HF 1927-d3; Dibenzepin-d3; 10-[2-(Dimethylamino)ethyl]-5,10-dihydro-5-methyl-11H-dibenzo[b,e][1,4]diazepin-11-one; 5-Methyl-10β-dimethylaminoethyl-10,11-dihydro-11-oxodibenzo[b,e][1,4]diazepine; Dibenzepine; HF 1927

登记号

• CAS号: 4498-32-2
• PubChem SID: 162221281
• PubChem CID: 9419
• ATC码: N06AA08
• Chemspider ID: 9048
• KEGG ID: D07812
• 美国药典/FDA物质标识码: 510SJZ1Y6L
• 维基百科标题: Dibenzepin

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.021304015
• LogD (pH = 7.4): 1.7526596
• Log P: 2.6381972
• 摩尔折射率: 90.0514 cm^3
• 极化性: 34.090164 Å^3
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Chloroform
• 外观: Brown Solid; Off-White to Pale Yellow Solid
• 熔点: 91-93°C; 92-95°C

安全信息

• 保存条件: Refrigerator

药理学性质

• 给药途径: Oral
• 生物利用度: 25% (Oral)
• 排泄: Urine (80%), Feces (20%)
• 半衰期: 5 hours
• 代谢: Hepatic
• 蛋白结合率: 80%
• 法定药品分级: Rx-only

详细说明

Toronto Research Chemicals - D416922

Antidepressant.

Toronto Research Chemicals - D416920

Antidepressant.

参考文献

• Lehner, H., et al.: Arzneim.-Forsch., 17, 185 (1967)
• Egli, A., et al.: Anal. Profiles Drug Subs., 9, 181 (1967)
• Lehner, H., et al.: Arzneim.-Forsch., 17, 185 (1967)
• Egli, A., et al.: Anal. Profiles Drug Subs., 9, 181 (1967)