3-fluoro-4-[(2S)-2-hydroxy-2-(5,5,8,8-tetramethyl-5,6,7,8-tetrahydronaphthalen-2-yl)acetamido]benzoic acid

• ChemBase编号: 4945
• 分子式: C23H26FNO4
• 平均质量: 399.4552432
• 单一同位素质量: 399.18458654
• SMILES: c1(cc(ccc1NC(=O)[C@H](c1cc2c(cc1)C(CCC2(C)C)(C)C)O)C(=O)O)F
• Canonical SMILES: O[C@@H](c1ccc2c(c1)C(C)(C)CCC2(C)C)C(=O)Nc1ccc(cc1F)C(=O)O
• InChI: InChI=1S/C23H26FNO4/c1-22(2)9-10-23(3,4)16-11-13(5-7-15(16)22)19(26)20(27)25-18-8-6-14(21(28)29)12-17(18)24/h5-8,11-12,19,26H,9-10H2,1-4H3,(H,25,27)(H,28,29)/t19-/m0/s1
• InChIKey: AANFHDFOMFRLLR-IBGZPJMESA-N

名称和登记号

名称

• IUPAC标准名: 3-fluoro-4-[(2S)-2-hydroxy-2-(5,5,8,8-tetramethyl-5,6,7,8-tetrahydronaphthalen-2-yl)acetamido]benzoic acid
• IUPAC传统名: 3-fluoro-4-[(2S)-2-hydroxy-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)acetamido]benzoic acid
• 别名: 3-FLUORO-4-[2-HYDROXY-2-(5,5,8,8-TETRAMETHYL-5,6,7,8,-TETRAHYDRO-NAPHTALEN-2-YL)-ACETYLAMINO]-BENZOIC ACID

登记号

• PubChem SID: 160968377; 99443765
• PubChem CID: 445460

理论计算性质

JChem

• Acid pKa: 3.8707235
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 3.1228826
• LogD (pH = 7.4): 1.528267
• Log P: 4.756809
• 摩尔折射率: 109.9833 cm^3
• 极化性: 41.26864 Å^3
• 极化表面积: 86.63 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: 4.55
• LOG S: -5.54
• 溶解度: 1.16e-03 g/l

详细说明

DrugBank - DB07294

Drug information: experimental