5-(butan-2-yl)-1,3-dimethyl-5-(prop-2-en-1-yl)-1,3-diazinane-2,4,6-trione

• ChemBase编号: 191
• 分子式: C13H20N2O3
• 平均质量: 252.3095
• 单一同位素质量: 252.14739251
• SMILES: O=C1N(C(=O)N(C(=O)C1(C(CC)C)CC=C)C)C
• Canonical SMILES: C=CCC1(C(CC)C)C(=O)N(C)C(=O)N(C1=O)C
• InChI: InChI=1S/C13H20N2O3/c1-6-8-13(9(3)7-2)10(16)14(4)12(18)15(5)11(13)17/h6,9H,1,7-8H2,2-5H3
• InChIKey: CDKJETHMMUVSNV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(butan-2-yl)-1,3-dimethyl-5-(prop-2-en-1-yl)-1,3-diazinane-2,4,6-trione
• IUPAC传统名: talbutal
• 商标名: Latusate; Lotusate; Profundol
• 别名: 5-Allyl-5-sec-butylbarbituric acid; sec-Butyl allyl barbituric acid; Talbutal

登记号

• CAS号: 115-44-6
• PubChem SID: 160963654; 46507821
• PubChem CID: 606974

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.0366154
• LogD (pH = 7.4): 2.0366154
• Log P: 2.0366154
• 摩尔折射率: 67.8404 cm^3
• 极化性: 26.224106 Å^3
• 极化表面积: 57.69 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: 2.22
• LOG S: -1.98
• 溶解度: 2.63e+00 g/l

分子性质

理化性质

• 溶解度: 1810 mg/L at 25 oC [MEYLAN,WM et al. (1996)]
• 疏水性(logP): 2

详细说明

DrugBank - DB00306

• Drug Groups: illicit; approved
• Description: Talbutal, also called 5-allyl-5-sec-butylbarbituric acid, is a barbiturate with a short to intermediate duration of action. Talbutal is a schedule III drug in the U.S.
• Indication: For use as a sedative and hypnotic.
• Pharmacology: Talbutal is a short to intermediate-acting barbiturate. Barbiturates act as nonselective depressants of the central nervous system (CNS), capable of producing all levels of CNS mood alteration from excitation to mild sedation, hypnosis, and deep coma. In sufficiently high therapeutic doses, barbiturates induce anesthesia.
• Toxicity: Symptoms of acute barbiturate poisoning include drowsiness, confusion, coma, respiratory depression, hypotension, and shock.
• Affected Organisms: Humans and other mammals
• External Links: Wikipedia