5-cyclobutanecarbonyl-1'-(2-methylfuran-3-carbonyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

• ChemBase编号: 606089
• 分子式: C21H26N4O3
• 平均质量: 382.45614
• 单一同位素质量: 382.20049071
• SMILES: C12(N(C(=O)C3CCC3)CCc3c1nc[nH]3)CCN(C(=O)c1c(occ1)C)CC2
• Canonical SMILES: O=C(N1CCc2c(C31CCN(CC3)C(=O)c1ccoc1C)nc[nH]2)C1CCC1
• InChI: InChI=1S/C21H26N4O3/c1-14-16(6-12-28-14)20(27)24-10-7-21(8-11-24)18-17(22-13-23-18)5-9-25(21)19(26)15-3-2-4-15/h6,12-13,15H,2-5,7-11H2,1H3,(H,22,23)
• InChIKey: MVLJBVNRFSBQBZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-cyclobutanecarbonyl-1'-(2-methylfuran-3-carbonyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• IUPAC传统名: 5-cyclobutanecarbonyl-1'-(2-methylfuran-3-carbonyl)-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• 别名: 5-(cyclobutylcarbonyl)-1'-(2-methyl-3-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): 0.2813666
• LogD (pH = 7.4): 0.72382647
• Log P: 0.7359207
• 摩尔折射率: 104.6979 cm^3
• 极化性: 39.36624 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: 1.34
• LOG S: -3.13
• 极化表面积: 82.44 Å^2
• 可自由旋转的化学键: 2