5-cyclobutanecarbonyl-1'-[3-(1H-pyrazol-1-yl)propyl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

• ChemBase编号: 759972
• 分子式: C21H30N6O
• 平均质量: 382.5025
• 单一同位素质量: 382.24810961
• SMILES: C12(N(C(=O)C3CCC3)CCc3c1nc[nH]3)CCN(CC2)CCCn1nccc1
• Canonical SMILES: O=C(N1CCc2c(C31CCN(CC3)CCCn1cccn1)nc[nH]2)C1CCC1
• InChI: InChI=1S/C21H30N6O/c28-20(17-4-1-5-17)27-13-6-18-19(23-16-22-18)21(27)7-14-25(15-8-21)10-3-12-26-11-2-9-24-26/h2,9,11,16-17H,1,3-8,10,12-15H2,(H,22,23)
• InChIKey: XGNVEIBCQSPQOY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-cyclobutanecarbonyl-1'-[3-(1H-pyrazol-1-yl)propyl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• IUPAC传统名: 5-cyclobutanecarbonyl-1'-[3-(pyrazol-1-yl)propyl]-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• 别名: 5-(cyclobutylcarbonyl)-1'-[3-(1H-pyrazol-1-yl)propyl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

理论计算性质

JChem

• Acid pKa: 12.35016
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.8200562
• LogD (pH = 7.4): -0.9798958
• Log P: 0.60458577
• 摩尔折射率: 119.9509 cm^3
• 极化性: 41.636875 Å^3
• 极化表面积: 70.05 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.99
• LOG S: -2.83
• 极化表面积: 70.05 Å^2
• 可自由旋转的化学键: 5