6,16-diazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraene

• ChemBase编号: 169844
• 分子式: C14H16N2
• 平均质量: 212.29024
• 单一同位素质量: 212.13134852
• SMILES: c1ccc2c(c1)c1c([nH]2)C2N(CC1)CCC2
• Canonical SMILES: C1CN2C(C1)c1[nH]c3c(c1CC2)cccc3
• InChI: InChI=1S/C14H16N2/c1-2-5-12-10(4-1)11-7-9-16-8-3-6-13(16)14(11)15-12/h1-2,4-5,13,15H,3,6-9H2
• InChIKey: LXJWBHIVLXMHDZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6,16-diazatetracyclo[7.7.0.0^2,^6.0^1^0,^1^5]hexadeca-1(9),10,12,14-tetraene
• IUPAC传统名: 6,16-diazatetracyclo[7.7.0.0^2,^6.0^1^0,^1^5]hexadeca-1(9),10,12,14-tetraene
• 别名: 2,3,5,6,11,11b-Hexahydro-1H-indolizino[8,7-b]indole; (+/-)-Harmicine; Harmicine

登记号

• CAS号: 885-40-5
• PubChem SID: 162263976
• PubChem CID: 372331

理论计算性质

• Acid pKa: 16.375172
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): -0.42923325
• LogD (pH = 7.4): 1.3234956
• Log P: 2.4388587
• 摩尔折射率: 66.0855 cm^3
• 极化性: 26.657877 Å^3
• 极化表面积: 19.03 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 - H105200

Harmicine is a tetracyclic β-carboline alkaloid as potent α2-adrenoceptor antagonist.

参考文献

• Cheng, Y., et al.: Biochem. Pharmacol., 22, 3099 (1973)
• Kassack, M., et al.: J. Biomol. Screen, 7, 233 (1973)
• Wittig, T., et al.: J. Med. Chem., 47, 4155 (1973)