3,3,5-trimethylcyclohexyl 2-hydroxy-2-phenylacetate

• ChemBase编号: 4382
• 分子式: C17H24O3
• 平均质量: 276.37066
• 单一同位素质量: 276.17254463
• SMILES: O(C1CC(CC(C1)C)(C)C)C(=O)C(O)c1ccccc1
• Canonical SMILES: CC1CC(OC(=O)C(c2ccccc2)O)CC(C1)(C)C
• InChI: InChI=1S/C17H24O3/c1-12-9-14(11-17(2,3)10-12)20-16(19)15(18)13-7-5-4-6-8-13/h4-8,12,14-15,18H,9-11H2,1-3H3
• InChIKey: WZHCOOQXZCIUNC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,3,5-trimethylcyclohexyl 2-hydroxy-2-phenylacetate
• IUPAC传统名: cyclandelate
• 商标名: Arto-espasmol; Capilan; Ciclospasmol; Clandilon; Cyclergine; Cyclobral; Cyclolyt; Cyclomandol; Cyclospasmol; Dilatan; Natil; Novodil; Perebral; Saiclate; Sancyclan; Sepyron; Spasmione; Spasmocyclon; Spasmocyclone; Vasodyl
• 别名: Cyclandelic acid; Ciclandelato [inn-spanish]; Cyclandelatum [inn-latin]; 3,5,5-Trimethylcyclohexyl mandelate; 3,5,5-Trimethylcyclohexyl amygdalate; 3,3,5-Trimethylcyclohexyl mandelate; Cyclandelate

登记号

• CAS号: 456-59-7
• PubChem SID: 46505740; 160967814
• PubChem CID: 2893
• CHEBI ID: 3988
• ATC码: C04AX01
• Chemspider ID: 2790
• DrugBank ID: DB04838
• KEGG ID: D00286
• 美国药典/FDA物质标识码: 4139O1OAY2
• 维基百科标题: Cyclandelate

理论计算性质

JChem

• Acid pKa: 11.9911
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.7150855
• LogD (pH = 7.4): 3.7150745
• Log P: 3.7150855
• 摩尔折射率: 78.0594 cm^3
• 极化性: 31.23288 Å^3
• 极化表面积: 46.53 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: 3.79
• LOG S: -3.44
• 溶解度: 9.97e-02 g/l

分子性质

药理学性质

• 作用靶点: Others

产品相关信息

• 成盐信息: Free Base

详细说明

DrugBank - DB04838

• Drug Groups: approved
• Description: A direct-acting smooth muscle relaxant used to dilate blood vessels. It may cause gastrointestinal distress and tachycardia. Cyclandelate is not approved for use in the U.S. or Canada, but is approved in various European countries.
• Indication: Used in the treatment of various blood vessel diseases (e.g., claudication, arteriosclerosis and Raynaud's disease) and nighttime leg cramps.
• Pharmacology: Cyclandelate is in a class of drugs called vasodilators. Cyclandelate relaxes veins and arteries, which makes them wider and allows blood to pass through them more easily.
• Toxicity: Acute oral toxicity (LD50): 3950 mg/kg [Guinea pig]
• Affected Organisms: Humans and other mammals
• Absorption: Well absorbed following oral administration.
• External Links: Drugs.com