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

• ChemBase编号: 834795
• 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(Cc1n(c(nc1)C)C)CC2
• Canonical SMILES: O=C(N1CCc2c(C31CCN(CC3)Cc1cnc(n1C)C)nc[nH]2)C1CCC1
• InChI: InChI=1S/C21H30N6O/c1-15-22-12-17(25(15)2)13-26-10-7-21(8-11-26)19-18(23-14-24-19)6-9-27(21)20(28)16-4-3-5-16/h12,14,16H,3-11,13H2,1-2H3,(H,23,24)
• InChIKey: MHDPGMFABCLZTF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.349987
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.3929093
• LogD (pH = 7.4): -0.3091838
• Log P: 0.18779013
• 摩尔折射率: 108.8754 cm^3
• 极化性: 41.56288 Å^3
• 极化表面积: 70.05 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: 4
• 质子供体: 1
• Log P: -0.41
• LOG S: -2.95
• 极化表面积: 70.05 Å^2
• 可自由旋转的化学键: 3