5-cyclopropanecarbonyl-1'-{imidazo[1,2-a]pyridine-3-carbonyl}-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

• ChemBase编号: 679390
• 分子式: C22H24N6O2
• 平均质量: 404.46496
• 单一同位素质量: 404.19607404
• SMILES: c1(n2c(nc1)cccc2)C(=O)N1CCC2(N(C(=O)C3CC3)CCc3c2nc[nH]3)CC1
• Canonical SMILES: O=C(N1CCc2c(C31CCN(CC3)C(=O)c1cnc3n1cccc3)nc[nH]2)C1CC1
• InChI: InChI=1S/C22H24N6O2/c29-20(15-4-5-15)28-10-6-16-19(25-14-24-16)22(28)7-11-26(12-8-22)21(30)17-13-23-18-3-1-2-9-27(17)18/h1-3,9,13-15H,4-8,10-12H2,(H,24,25)
• InChIKey: WQBCCFBMBIRPEY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-cyclopropanecarbonyl-1'-{imidazo[1,2-a]pyridine-3-carbonyl}-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• IUPAC传统名: 5-cyclopropanecarbonyl-1'-{imidazo[1,2-a]pyridine-3-carbonyl}-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• 别名: 5-(cyclopropylcarbonyl)-1'-(imidazo[1,2-a]pyridin-3-ylcarbonyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

理论计算性质

JChem

• Acid pKa: 12.349971
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.8785514
• LogD (pH = 7.4): -0.35539845
• Log P: -0.34215003
• 摩尔折射率: 112.1897 cm^3
• 极化性: 41.84096 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: 0.34
• LOG S: -3.75
• 极化表面积: 86.6 Å^2
• 可自由旋转的化学键: 2