1-(1'-{imidazo[1,2-a]pyridine-2-carbonyl}-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl)propan-1-one

• ChemBase编号: 628964
• 分子式: C21H24N6O2
• 平均质量: 392.45426
• 单一同位素质量: 392.19607404
• SMILES: c1(nc2n(c1)cccc2)C(=O)N1CCC2(c3c([nH]cn3)CCN2C(=O)CC)CC1
• Canonical SMILES: CCC(=O)N1CCc2c(C31CCN(CC3)C(=O)c1nc3n(c1)cccc3)nc[nH]2
• InChI: InChI=1S/C21H24N6O2/c1-2-18(28)27-10-6-15-19(23-14-22-15)21(27)7-11-25(12-8-21)20(29)16-13-26-9-4-3-5-17(26)24-16/h3-5,9,13-14H,2,6-8,10-12H2,1H3,(H,22,23)
• InChIKey: AATWWVWMVRPELJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1'-{imidazo[1,2-a]pyridine-2-carbonyl}-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl)propan-1-one
• IUPAC传统名: 1-(1'-{imidazo[1,2-a]pyridine-2-carbonyl}-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl)propan-1-one
• 别名: 1'-(imidazo[1,2-a]pyridin-2-ylcarbonyl)-5-propionyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

理论计算性质

JChem

• Acid pKa: 12.349973
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.41460478
• LogD (pH = 7.4): 0.032287616
• Log P: 0.044438787
• 摩尔折射率: 109.1679 cm^3
• 极化性: 40.727226 Å^3
• 极化表面积: 86.6 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: 0.23
• LOG S: -3.57
• 极化表面积: 86.6 Å^2
• 可自由旋转的化学键: 2