5-cyclobutanecarbonyl-1'-[(3-methylpyrazin-2-yl)methyl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

• ChemBase编号: 663302
• 分子式: C21H28N6O
• 平均质量: 380.48662
• 单一同位素质量: 380.23245955
• SMILES: C12(N(C(=O)C3CCC3)CCc3c1nc[nH]3)CCN(Cc1nccnc1C)CC2
• Canonical SMILES: O=C(N1CCc2c(C31CCN(CC3)Cc1nccnc1C)nc[nH]2)C1CCC1
• InChI: InChI=1S/C21H28N6O/c1-15-18(23-9-8-22-15)13-26-11-6-21(7-12-26)19-17(24-14-25-19)5-10-27(21)20(28)16-3-2-4-16/h8-9,14,16H,2-7,10-13H2,1H3,(H,24,25)
• InChIKey: VPVWVTHQTXINGH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-cyclobutanecarbonyl-1'-[(3-methylpyrazin-2-yl)methyl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• IUPAC传统名: 5-cyclobutanecarbonyl-1'-[(3-methylpyrazin-2-yl)methyl]-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• 别名: 5-(cyclobutylcarbonyl)-1'-[(3-methylpyrazin-2-yl)methyl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

理论计算性质

JChem

• Acid pKa: 12.349978
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.82227
• LogD (pH = 7.4): -0.31216216
• Log P: -0.18298456
• 摩尔折射率: 106.4612 cm^3
• 极化性: 41.19594 Å^3
• 极化表面积: 78.01 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.1
• LOG S: -3.2
• 极化表面积: 78.01 Å^2
• 可自由旋转的化学键: 3