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

• ChemBase编号: 581606
• 分子式: C21H27N5O2
• 平均质量: 381.47138
• 单一同位素质量: 381.21647513
• SMILES: C12(N(C(=O)C3CCC3)CCc3c1nc[nH]3)CCN(C(=O)c1n(ccc1)C)CC2
• Canonical SMILES: O=C(N1CCc2c(C31CCN(CC3)C(=O)c1cccn1C)nc[nH]2)C1CCC1
• InChI: InChI=1S/C21H27N5O2/c1-24-10-3-6-17(24)20(28)25-12-8-21(9-13-25)18-16(22-14-23-18)7-11-26(21)19(27)15-4-2-5-15/h3,6,10,14-15H,2,4-5,7-9,11-13H2,1H3,(H,22,23)
• InChIKey: ZWFZLIGGLWCJQG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-cyclobutanecarbonyl-1'-(1-methyl-1H-pyrrole-2-carbonyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• IUPAC传统名: 5-cyclobutanecarbonyl-1'-(1-methylpyrrole-2-carbonyl)-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• 别名: 5-(cyclobutylcarbonyl)-1'-[(1-methyl-1H-pyrrol-2-yl)carbonyl]-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): 0.16512103
• LogD (pH = 7.4): 0.6075809
• Log P: 0.6196752
• 摩尔折射率: 106.5678 cm^3
• 极化性: 40.18122 Å^3
• 极化表面积: 74.23 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: 3
• 质子供体: 1
• Log P: -0.29
• LOG S: -3.04
• 极化表面积: 74.23 Å^2
• 可自由旋转的化学键: 2