5-cyclobutanecarbonyl-1'-(oxan-4-yl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

• ChemBase编号: 858102
• 分子式: C20H30N4O2
• 平均质量: 358.4778
• 单一同位素质量: 358.23687622
• SMILES: C12(N(C(=O)C3CCC3)CCc3c1nc[nH]3)CCN(CC2)C1CCOCC1
• Canonical SMILES: O=C(N1CCc2c(C31CCN(CC3)C1CCOCC1)nc[nH]2)C1CCC1
• InChI: InChI=1S/C20H30N4O2/c25-19(15-2-1-3-15)24-9-4-17-18(22-14-21-17)20(24)7-10-23(11-8-20)16-5-12-26-13-6-16/h14-16H,1-13H2,(H,21,22)
• InChIKey: SWIJJZSBFDHZJF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-cyclobutanecarbonyl-1'-(oxan-4-yl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• IUPAC传统名: 5-cyclobutanecarbonyl-1'-(oxan-4-yl)-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• 别名: 5-(cyclobutylcarbonyl)-1'-(tetrahydro-2H-pyran-4-yl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

理论计算性质

JChem

• Acid pKa: 12.35014
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.1009007
• LogD (pH = 7.4): -1.2596874
• Log P: 0.2762312
• 摩尔折射率: 100.5686 cm^3
• 极化性: 38.963646 Å^3
• 极化表面积: 61.46 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: 2.36
• LOG S: -3.83
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 2