6-(5,5,8,8-tetramethyl-5,6,7,8-tetrahydronaphthalene-2-carbonyl)naphthalene-2-carboxylic acid

• ChemBase编号: 2461
• 分子式: C26H26O3
• 平均质量: 386.48284
• 单一同位素质量: 386.18819469
• SMILES: CC1(C)CCC(C)(C)c2c1ccc(c2)C(=O)c1cc2c(cc1)cc(cc2)C(=O)O
• Canonical SMILES: O=C(c1ccc2c(c1)ccc(c2)C(=O)O)c1ccc2c(c1)C(C)(C)CCC2(C)C
• InChI: InChI=1S/C26H26O3/c1-25(2)11-12-26(3,4)22-15-19(9-10-21(22)25)23(27)18-7-5-17-14-20(24(28)29)8-6-16(17)13-18/h5-10,13-15H,11-12H2,1-4H3,(H,28,29)
• InChIKey: RWYREGSYPCNZTL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(5,5,8,8-tetramethyl-5,6,7,8-tetrahydronaphthalene-2-carbonyl)naphthalene-2-carboxylic acid
• IUPAC传统名: 6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalene-2-carbonyl)naphthalene-2-carboxylic acid
• 别名: CD564

登记号

• PubChem SID: 160965911; 46504721
• PubChem CID: 2605

理论计算性质

JChem

• Acid pKa: 3.9882317
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 5.1852612
• LogD (pH = 7.4): 3.540264
• Log P: 6.706045
• 摩尔折射率: 115.8695 cm^3
• 极化性: 45.702896 Å^3
• 极化表面积: 54.37 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: false

ALOGPS 2.1

• Log P: 6.38
• LOG S: -6.91
• 溶解度: 4.81e-05 g/l

详细说明

DrugBank - DB02741

Drug information: experimental