3,5-dibenzyl-4-oxo-8$l^{4}-thia-3,5-diazatricyclo[6.3.0.0^{2,6}]undecan-8-ylium

• ChemBase编号: 987
• 分子式: C22H25N2OS+
• 平均质量: 365.5117
• 单一同位素质量: 365.16875943
• SMILES: [S+]12C(C3N(C(=O)N(C3C1)Cc1ccccc1)Cc1ccccc1)CCC2
• Canonical SMILES: O=C1N(Cc2ccccc2)C2C(N1Cc1ccccc1)C[S+]1C2CCC1
• InChI: InChI=1S/C22H25N2OS/c25-22-23(14-17-8-3-1-4-9-17)19-16-26-13-7-12-20(26)21(19)24(22)15-18-10-5-2-6-11-18/h1-6,8-11,19-21H,7,12-16H2/q+1
• InChIKey: CHQOEHPMXSHGCL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,5-dibenzyl-4-oxo-8$l^{4}-thia-3,5-diazatricyclo[6.3.0.0^{2,6}]undecan-8-ylium
• IUPAC传统名: trimethaphan
• 商标名: Arfonad
• 别名: Trimethaphan; Thimethaphan; Trimetaphan; Trimetaphanum

登记号

• CAS号: 7187-66-8
• PubChem SID: 160964450; 46508994
• PubChem CID: 23576

理论计算性质

JChem

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 2.3241367
• LogD (pH = 7.4): 2.3241367
• Log P: 2.3241367
• 摩尔折射率: 105.4301 cm^3
• 极化性: 41.927975 Å^3
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 4.4
• LOG S: -4.78
• 溶解度: 6.65e-03 g/l

分子性质

理化性质

• 疏水性(logP): 3.473

详细说明

DrugBank - DB01116

• Drug Groups: approved
• Description: A nicotinic antagonist that has been used as a ganglionic blocker in hypertension, as an adjunct to anesthesia, and to induce hypotension during surgery. [PubChem]
• Indication: For the controlled reduction of blood pressure during surgery and in the treatment of hypertensive emergencies.
• Pharmacology: Trimethaphan is indicated for production of controlled hypotension during surgery to reduce bleeding into the surgical field and also for rapid reduction of blood pressure in the treatment of hypertensive emergencies, especially in patients with acute dissecting aneurysm, and in the emergency treatment of pulmonary edema in patients with pulmonary hypertension associated with systemic hypertension.
• Affected Organisms: Humans and other mammals
• External Links: Wikipedia