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

• ChemBase编号: 845393
• 分子式: C21H25N5O2
• 平均质量: 379.4555
• 单一同位素质量: 379.20082507
• SMILES: C12(N(C(=O)C3CCC3)CCc3c1nc[nH]3)CCN(C(=O)c1ccncc1)CC2
• Canonical SMILES: O=C(N1CCc2c(C31CCN(CC3)C(=O)c1ccncc1)nc[nH]2)C1CCC1
• InChI: InChI=1S/C21H25N5O2/c27-19(16-4-9-22-10-5-16)25-12-7-21(8-13-25)18-17(23-14-24-18)6-11-26(21)20(28)15-2-1-3-15/h4-5,9-10,14-15H,1-3,6-8,11-13H2,(H,23,24)
• InChIKey: SJLIPECLDGEANY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-cyclobutanecarbonyl-1'-(pyridine-4-carbonyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• IUPAC传统名: 5-cyclobutanecarbonyl-1'-(pyridine-4-carbonyl)-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• 别名: 5-(cyclobutylcarbonyl)-1'-isonicotinoyl-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: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.2789832
• LogD (pH = 7.4): 0.1663109
• Log P: 0.17844146
• 摩尔折射率: 104.8779 cm^3
• 极化性: 39.809532 Å^3
• 极化表面积: 82.19 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: -0.18
• LOG S: -3.12
• 极化表面积: 82.19 Å^2
• 可自由旋转的化学键: 2