2-(3,3-dimethyl-1-oxo-2,3,4,9-tetrahydro-1H-xanthen-9-yl)-5,5-dimethylcyclohexane-1,3-dione

• ChemBase编号: 179892
• 分子式: C23H26O4
• 平均质量: 366.45014
• 单一同位素质量: 366.18310931
• SMILES: C12=C(Oc3c(C1C1C(=O)CC(CC1=O)(C)C)cccc3)CC(CC2=O)(C)C
• Canonical SMILES: O=C1CC(C)(C)CC(=O)C1C1C2=C(Oc3c1cccc3)CC(CC2=O)(C)C
• InChI: InChI=1S/C23H26O4/c1-22(2)9-14(24)20(15(25)10-22)19-13-7-5-6-8-17(13)27-18-12-23(3,4)11-16(26)21(18)19/h5-8,19-20H,9-12H2,1-4H3
• InChIKey: XQDXIHYKAGHZRX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3,3-dimethyl-1-oxo-2,3,4,9-tetrahydro-1H-xanthen-9-yl)-5,5-dimethylcyclohexane-1,3-dione
• IUPAC传统名: 2-(3,3-dimethyl-1-oxo-2,3,4,9-tetrahydro-1H-xanthen-9-yl)-5,5-dimethylcyclohexane-1,3-dione
• 别名: L-152804

登记号

• CAS号: 6508-43-6
• PubChem SID: 164235802
• PubChem CID: 3765615

理论计算性质

• Acid pKa: 12.4579315
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.9359787
• LogD (pH = 7.4): 3.9359748
• Log P: 3.9359787
• 摩尔折射率: 103.7489 cm^3
• 极化性: 40.09543 Å^3
• 极化表面积: 60.44 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

药理学性质

• 生物活性机理: Selective non-peptide NPY Y5 antagonist

产品相关信息

• 简要说明: Enol
• 应用领域: Useful in medical management of alcohol abuse and alcoholism

参考文献

• Kanatani et al (2000) L-152,804: orally active and selective neuropeptide Y Y5 receptor antagonist. Biochem.Biophys.Res.Comm. 272 169.