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

• ChemBase编号: 693134
• 分子式: C22H24N6O2
• 平均质量: 404.46496
• 单一同位素质量: 404.19607404
• SMILES: c1(nc2n(c1)cccc2)C(=O)N1CCC2(N(C(=O)C3CC3)CCc3c2nc[nH]3)CC1
• Canonical SMILES: O=C(c1nc2n(c1)cccc2)N1CCC2(CC1)N(CCc1c2nc[nH]1)C(=O)C1CC1
• InChI: InChI=1S/C22H24N6O2/c29-20(15-4-5-15)28-10-6-16-19(24-14-23-16)22(28)7-11-26(12-8-22)21(30)17-13-27-9-2-1-3-18(27)25-17/h1-3,9,13-15H,4-8,10-12H2,(H,23,24)
• InChIKey: WKUUALYMGOLPAW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-cyclopropanecarbonyl-1'-{imidazo[1,2-a]pyridine-2-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-2-carbonyl}-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• 别名: 5-(cyclopropylcarbonyl)-1'-(imidazo[1,2-a]pyridin-2-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): -0.335343
• LogD (pH = 7.4): 0.11154808
• Log P: 0.12369916
• 摩尔折射率: 111.9402 cm^3
• 极化性: 41.84279 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: 0.06
• LOG S: -3.51
• 极化表面积: 86.6 Å^2
• 可自由旋转的化学键: 2