2-{2-[4-methyl(2H8)piperazin-1-yl]acetyl}-2,4,9-triazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one

• ChemBase编号: 176786
• 分子式: C19H21N5O2
• 平均质量: 351.40234
• 单一同位素质量: 351.16952494
• SMILES: c1(=O)[nH]c2c(n(c3c1cccc3)C(=O)CN1CCN(CC1)C)nccc2
• Canonical SMILES: CN1CCN(CC1)CC(=O)n1c2ccccc2c(=O)[nH]c2c1nccc2
• InChI: InChI=1S/C19H21N5O2/c1-22-9-11-23(12-10-22)13-17(25)24-16-7-3-2-5-14(16)19(26)21-15-6-4-8-20-18(15)24/h2-8H,9-13H2,1H3,(H,21,26)
• InChIKey: RMHMFHUVIITRHF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[4-methyl(^2H₈)piperazin-1-yl]acetyl}-2,4,9-triazatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one
• IUPAC传统名: 2-{2-[4-methyl(^2H₈)piperazin-1-yl]acetyl}-2,4,9-triazatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one
• 别名: 5,11-Dihydro-11-[2-(4-methyl-1-piperazinyl-d8)acetyl]-6H-pyrido[2,3-b][1,4]benzodiazepin-6-one; Duogastral-d8; Durapirenz-d8; Gasteril-d8; Gastrozepin-d8; Leblon-d8; Maghen-d8; Renzepin-d8; Tabe-d8; Pirenzepine-d8

登记号

• CAS号: 1189944-02-2
• PubChem SID: 164232696
• PubChem CID: 46782760

理论计算性质

• Acid pKa: 9.574185
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.1168518
• LogD (pH = 7.4): 0.55378336
• Log P: 0.85245126
• 摩尔折射率: 100.9257 cm^3
• 极化性: 37.71037 Å^3
• 极化表面积: 68.78 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

详细说明

Toronto Research Chemicals - P508502

An antiulcerative. Tricyclic gastric-acid inhibitor.

参考文献

• Eberlein, W., et al.: Arzneimittel-Forsch., 27, 356 (1977)
• Hellerr, G., et al.: Verh. Deut. Ges. Inn. Med., 84, 991 (1977)
• Carmine, A.A., et al.: Drugs, 30,85 (1977)
• El-Obeid, H.A., et al.: Anal. Profiles Drug Subs., 16, 445 (1977)
• Homon, C.A., et al.