6-(dimethylamino)-4,4-diphenylheptan-3-yl acetate

• ChemBase编号: 1240
• 分子式: C23H31NO2
• 平均质量: 353.49774
• 单一同位素质量: 353.23547924
• SMILES: O(C(C(CC(N(C)C)C)(c1ccccc1)c1ccccc1)CC)C(=O)C
• Canonical SMILES: CCC(C(c1ccccc1)(c1ccccc1)CC(N(C)C)C)OC(=O)C
• InChI: InChI=1S/C23H31NO2/c1-6-22(26-19(3)25)23(17-18(2)24(4)5,20-13-9-7-10-14-20)21-15-11-8-12-16-21/h7-16,18,22H,6,17H2,1-5H3
• InChIKey: XBMIVRRWGCYBTQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(dimethylamino)-4,4-diphenylheptan-3-yl acetate
• IUPAC传统名: methadyl acetate
• 别名: Acetylmethadol; Acetylmethadol; Acetylmethadolum [inn-latin]; Acetilmetadol [inn-spanish]; Betamethadol; Methadyl Acetate

登记号

• CAS号: 509-74-0
• PubChem SID: 46505532; 160964700
• PubChem CID: 10517
• Chemspider ID: 10080
• DrugBank ID: DB01433
• 维基百科标题: Acetylmethadol

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.4385403
• LogD (pH = 7.4): 2.4523962
• Log P: 4.8847694
• 摩尔折射率: 117.8576 cm^3
• 极化性: 42.51397 Å^3
• 极化表面积: 29.54 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 4.78
• LOG S: -5.3
• 溶解度: 1.79e-03 g/l

分子性质

理化性质

• 疏水性(logP): 4.27 [HANSCH,C ET AL. (1995)]

药理学性质

• 法定药品分级: Schedule I (US)

详细说明

DrugBank - DB01433

• Drug Groups: illicit; approved
• Description: A narcotic analgesic with a long onset and duration of action. It is used mainly in the treatment of narcotic dependence. [PubChem]
• Indication: Used mainly in the treatment of narcotic dependence.
• Pharmacology: Methadyl Acetate is a narcotic analgesic with a long onset and duration of action. The drug decreases a patients opioid use by preventing opioid withdrawal and in how it can mimic some of the effects of opioids.
• Affected Organisms: Humans and other mammals