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

• ChemBase编号: 361795
• 分子式: C20H24N6O2
• 平均质量: 380.44356
• 单一同位素质量: 380.19607404
• SMILES: C12(N(C(=O)C3CCC3)CCc3c1nc[nH]3)CCN(C(=O)c1nnccc1)CC2
• Canonical SMILES: O=C(N1CCc2c(C31CCN(CC3)C(=O)c1cccnn1)nc[nH]2)C1CCC1
• InChI: InChI=1S/C20H24N6O2/c27-18(14-3-1-4-14)26-10-6-15-17(22-13-21-15)20(26)7-11-25(12-8-20)19(28)16-5-2-9-23-24-16/h2,5,9,13-14H,1,3-4,6-8,10-12H2,(H,21,22)
• InChIKey: ZUVLRGPFMUFCKU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-cyclobutanecarbonyl-1'-(pyridazine-3-carbonyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• IUPAC传统名: 5-cyclobutanecarbonyl-1'-(pyridazine-3-carbonyl)-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• 别名: 5-(cyclobutylcarbonyl)-1'-(pyridazin-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: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.8700338
• LogD (pH = 7.4): -0.42757246
• Log P: -0.41547817
• 摩尔折射率: 104.3692 cm^3
• 极化性: 38.956703 Å^3
• 极化表面积: 95.08 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: 5
• 质子供体: 1
• Log P: -0.97
• LOG S: -2.46
• 极化表面积: 95.08 Å^2
• 可自由旋转的化学键: 2