1'-[(8-fluoro-4-hydroxyquinolin-2-yl)methyl]-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol

• ChemBase编号: 759864
• 分子式: C23H23FN2O2
• 平均质量: 378.4393232
• 单一同位素质量: 378.17435621
• SMILES: C12(c3c(CC1O)cccc3)CCN(Cc1nc3c(c(c1)O)cccc3F)CC2
• Canonical SMILES: Oc1cc(CN2CCC3(CC2)C(O)Cc2c3cccc2)nc2c1cccc2F
• InChI: InChI=1S/C23H23FN2O2/c24-19-7-3-5-17-20(27)13-16(25-22(17)19)14-26-10-8-23(9-11-26)18-6-2-1-4-15(18)12-21(23)28/h1-7,13,21,28H,8-12,14H2,(H,25,27)
• InChIKey: KNJQHVOYGAFIBX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1'-[(8-fluoro-4-hydroxyquinolin-2-yl)methyl]-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• IUPAC传统名: 1'-[(8-fluoro-4-hydroxyquinolin-2-yl)methyl]-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• 别名: 1'-[(8-fluoro-4-hydroxyquinolin-2-yl)methyl]-2,3-dihydrospiro[indene-1,4'-piperidin]-2-ol

理论计算性质

JChem

• Acid pKa: 9.982187
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.7268188
• LogD (pH = 7.4): 3.1783159
• Log P: 3.3830266
• 摩尔折射率: 106.2123 cm^3
• 极化性: 42.054268 Å^3
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.33
• LOG S: -3.79
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 2