1'-(7-fluoro-2-methylquinoline-4-carbonyl)-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol

• ChemBase编号: 567924
• 分子式: C24H23FN2O2
• 平均质量: 390.4500232
• 单一同位素质量: 390.17435621
• SMILES: C(=O)(c1c2c(nc(c1)C)cc(cc2)F)N1CCC2(c3c(CC2O)cccc3)CC1
• Canonical SMILES: Fc1ccc2c(c1)nc(cc2C(=O)N1CCC2(CC1)C(O)Cc1c2cccc1)C
• InChI: InChI=1S/C24H23FN2O2/c1-15-12-19(18-7-6-17(25)14-21(18)26-15)23(29)27-10-8-24(9-11-27)20-5-3-2-4-16(20)13-22(24)28/h2-7,12,14,22,28H,8-11,13H2,1H3
• InChIKey: SXPRSZDHQQRIOR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1'-(7-fluoro-2-methylquinoline-4-carbonyl)-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• IUPAC传统名: 1'-(7-fluoro-2-methylquinoline-4-carbonyl)-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• 别名: 1'-[(7-fluoro-2-methyl-4-quinolinyl)carbonyl]-2,3-dihydrospiro[indene-1,4'-piperidin]-2-ol

理论计算性质

JChem

• Acid pKa: 14.484296
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.091935
• LogD (pH = 7.4): 3.0930712
• Log P: 3.0930858
• 摩尔折射率: 109.6742 cm^3
• 极化性: 42.755222 Å^3
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.07
• LOG S: -4.67
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 1