1-[1'-({3-methylimidazo[1,5-a]pyridin-1-yl}methyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl]ethan-1-one

• ChemBase编号: 408685
• 分子式: C21H26N6O
• 平均质量: 378.47074
• 单一同位素质量: 378.21680948
• SMILES: C12(c3c([nH]cn3)CCN1C(=O)C)CCN(Cc1nc(n3c1cccc3)C)CC2
• Canonical SMILES: CC(=O)N1CCc2c(C31CCN(CC3)Cc1nc(n3c1cccc3)C)nc[nH]2
• InChI: InChI=1S/C21H26N6O/c1-15-24-18(19-5-3-4-9-26(15)19)13-25-11-7-21(8-12-25)20-17(22-14-23-20)6-10-27(21)16(2)28/h3-5,9,14H,6-8,10-13H2,1-2H3,(H,22,23)
• InChIKey: WUGMHOOQVBGFMJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1'-({3-methylimidazo[1,5-a]pyridin-1-yl}methyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl]ethan-1-one
• IUPAC传统名: 1-[1'-({3-methylimidazo[1,5-a]pyridin-1-yl}methyl)-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl]ethanone
• 别名: 5-acetyl-1'-[(3-methylimidazo[1,5-a]pyridin-1-yl)methyl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

理论计算性质

JChem

• Acid pKa: 12.3499975
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.771655
• LogD (pH = 7.4): -1.1671934
• Log P: -0.5421502
• 摩尔折射率: 108.9027 cm^3
• 极化性: 41.813538 Å^3
• 极化表面积: 69.53 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: 1
• Log P: 0.14
• LOG S: -3.39
• 极化表面积: 69.53 Å^2
• 可自由旋转的化学键: 2