5-cyclobutanecarbonyl-1'-(furan-2-carbonyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

• ChemBase编号: 549984
• 分子式: C20H24N4O3
• 平均质量: 368.42956
• 单一同位素质量: 368.18484065
• SMILES: C12(N(C(=O)C3CCC3)CCc3c1nc[nH]3)CCN(C(=O)c1occc1)CC2
• Canonical SMILES: O=C(c1ccco1)N1CCC2(CC1)N(CCc1c2nc[nH]1)C(=O)C1CCC1
• InChI: InChI=1S/C20H24N4O3/c25-18(14-3-1-4-14)24-9-6-15-17(22-13-21-15)20(24)7-10-23(11-8-20)19(26)16-5-2-12-27-16/h2,5,12-14H,1,3-4,6-11H2,(H,21,22)
• InChIKey: AVXPPXXTPZFATF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-cyclobutanecarbonyl-1'-(furan-2-carbonyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• IUPAC传统名: 5-cyclobutanecarbonyl-1'-(furan-2-carbonyl)-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• 别名: 5-(cyclobutylcarbonyl)-1'-(2-furoyl)-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: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.0018064565
• LogD (pH = 7.4): 0.44426626
• Log P: 0.45636055
• 摩尔折射率: 99.4257 cm^3
• 极化性: 37.609234 Å^3
• 极化表面积: 82.44 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: 1.05
• LOG S: -2.78
• 极化表面积: 82.44 Å^2
• 可自由旋转的化学键: 2