1'-{2,7-dimethylimidazo[1,2-a]pyridine-3-carbonyl}-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol

• ChemBase编号: 665333
• 分子式: C23H25N3O2
• 平均质量: 375.4635
• 单一同位素质量: 375.19467706
• SMILES: c1(n2c(nc1C)cc(cc2)C)C(=O)N1CCC2(c3c(CC2O)cccc3)CC1
• Canonical SMILES: Cc1ccn2c(c1)nc(c2C(=O)N1CCC2(CC1)C(O)Cc1c2cccc1)C
• InChI: InChI=1S/C23H25N3O2/c1-15-7-10-26-20(13-15)24-16(2)21(26)22(28)25-11-8-23(9-12-25)18-6-4-3-5-17(18)14-19(23)27/h3-7,10,13,19,27H,8-9,11-12,14H2,1-2H3
• InChIKey: HSGFVIJTJJWKRD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1'-{2,7-dimethylimidazo[1,2-a]pyridine-3-carbonyl}-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• IUPAC传统名: 1'-{2,7-dimethylimidazo[1,2-a]pyridine-3-carbonyl}-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• 别名: 1'-[(2,7-dimethylimidazo[1,2-a]pyridin-3-yl)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): 1.9415749
• LogD (pH = 7.4): 2.011482
• Log P: 2.0124552
• 摩尔折射率: 110.3336 cm^3
• 极化性: 41.22041 Å^3
• 极化表面积: 57.84 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: -4.56
• 极化表面积: 57.84 Å^2
• 可自由旋转的化学键: 1