5-methyl(3,3,4,4-2H4)-2,5,19-triazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8(13),9,11,16,18-hexaen-6-one

• ChemBase编号: 176023
• 分子式: C17H17N3O
• 平均质量: 279.33638
• 单一同位素质量: 279.13716218
• SMILES: N12C(c3c(Cc4c1nccc4)cccc3)C(=O)N(CC2)C
• Canonical SMILES: O=C1N(C)CCN2C1c1ccccc1Cc1c2nccc1
• InChI: InChI=1S/C17H17N3O/c1-19-9-10-20-15(17(19)21)14-7-3-2-5-12(14)11-13-6-4-8-18-16(13)20/h2-8,15H,9-11H2,1H3
• InChIKey: NWXITVQAKIFZLZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl(3,3,4,4-^2H₄)-2,5,19-triazatetracyclo[13.4.0.0^2,^7.0^8,^1^3]nonadeca-1(15),8(13),9,11,16,18-hexaen-6-one
• IUPAC传统名: 5-methyl(3,3,4,4-^2H₄)-2,5,19-triazatetracyclo[13.4.0.0^2,^7.0^8,^1^3]nonadeca-1(15),8(13),9,11,16,18-hexaen-6-one
• 别名: 3,4,10,14b-Tetrahydro-2-methyl-pyrazino[2,1-a]pyrido[2,3-c][2]benzazepin-1(2H)-one-d4; Mirtazapine Impurity C-d4; 1-Oxo Mirtazapine-d4 (Mirtazapine Impurity C)

登记号

• PubChem SID: 164231933
• PubChem CID: 71751378

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.505297
• LogD (pH = 7.4): 2.4041603
• Log P: 2.4599202
• 摩尔折射率: 82.4115 cm^3
• 极化性: 30.877993 Å^3
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: true

详细说明

Toronto Research Chemicals - O857992

Mirtazapine Impurity C.

参考文献

• De Boer, T., et al.: Neuropharmacol., 27, 399 (1988)
• Vindevogel, J., et al.: Anal. Chem., 63, 1530 (1988)
• Wynia, G., et al.: J. Chromatogr., 773, 339 (1988)