methyl 6-[1-(3,5,5,8,8-pentamethyl-5,6,7,8-tetrahydronaphthalen-2-yl)ethenyl]pyridine-3-carboxylate

• ChemBase编号: 176313
• 分子式: C24H29NO2
• 平均质量: 363.49256
• 单一同位素质量: 363.21982917
• SMILES: C1CC(c2c(C1(C)C)cc(c(c2)C)C(=C)c1ccc(cn1)C(=O)OC)(C)C
• Canonical SMILES: COC(=O)c1ccc(nc1)C(=C)c1cc2c(cc1C)C(C)(C)CCC2(C)C
• InChI: InChI=1S/C24H29NO2/c1-15-12-19-20(24(5,6)11-10-23(19,3)4)13-18(15)16(2)21-9-8-17(14-25-21)22(26)27-7/h8-9,12-14H,2,10-11H2,1,3-7H3
• InChIKey: YNHDHMOGKZWQBF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 6-[1-(3,5,5,8,8-pentamethyl-5,6,7,8-tetrahydronaphthalen-2-yl)ethenyl]pyridine-3-carboxylate
• IUPAC传统名: methyl 6-[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethenyl]pyridine-3-carboxylate
• 别名: 6-[1-(5,6,7,8-Tetrahydro-3,5,5,8,8-pentamethyl-2-naphthalenyl)ethenyl]-3-pyridinecarboxylic Acid Methyl Ester; 6-[(3,5,5,8,8-Pentamethyl-5,6,7,8-tetrahydronaphthalen-2-yl)ethenyl] Nicotinic Acid Methyl Ester

登记号

• CAS号: 153559-44-5
• PubChem SID: 164232223
• PubChem CID: 10248161

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 6.454344
• LogD (pH = 7.4): 6.454606
• Log P: 6.4546094
• 摩尔折射率: 119.3642 cm^3
• 极化性: 42.586357 Å^3
• 极化表面积: 39.19 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: Chloroform; Dichloromethane

详细说明

Toronto Research Chemicals - P271780

A RXR selective retinoid.

参考文献

• Boehm, M.F., et al.: J. Med. Chem., 38, 3146 (1995)