1-{2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidine]-1'-yl}-2-{imidazo[1,2-a]pyridin-3-yl}ethan-1-one

• ChemBase编号: 504488
• 分子式: C22H23N3O2
• 平均质量: 361.43692
• 单一同位素质量: 361.17902699
• SMILES: n12c(CC(=O)N3CCC4(c5c(CC4O)cccc5)CC3)cnc1cccc2
• Canonical SMILES: O=C(N1CCC2(CC1)C(O)Cc1c2cccc1)Cc1cnc2n1cccc2
• InChI: InChI=1S/C22H23N3O2/c26-19-13-16-5-1-2-6-18(16)22(19)8-11-24(12-9-22)21(27)14-17-15-23-20-7-3-4-10-25(17)20/h1-7,10,15,19,26H,8-9,11-14H2
• InChIKey: HVBDVQSIUKEKFJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidine]-1'-yl}-2-{imidazo[1,2-a]pyridin-3-yl}ethan-1-one
• IUPAC传统名: 1-{2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidine]-1'-yl}-2-{imidazo[1,2-a]pyridin-3-yl}ethanone
• 别名: 1'-(imidazo[1,2-a]pyridin-3-ylacetyl)-2,3-dihydrospiro[indene-1,4'-piperidin]-2-ol

理论计算性质

JChem

• Acid pKa: 14.484297
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.67076325
• LogD (pH = 7.4): 1.3177379
• Log P: 1.3478291
• 摩尔折射率: 104.7523 cm^3
• 极化性: 39.739376 Å^3
• 极化表面积: 57.84 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: 3
• 质子供体: 1
• Log P: 2.47
• LOG S: -3.94
• 极化表面积: 57.84 Å^2
• 可自由旋转的化学键: 2