5-butyl-1'-{[1-(propan-2-yl)-1H-imidazol-2-yl]methyl}-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

• ChemBase编号: 827240
• 分子式: C21H34N6
• 平均质量: 370.53486
• 单一同位素质量: 370.28449512
• SMILES: C12(c3c([nH]cn3)CCN1CCCC)CCN(Cc1n(ccn1)C(C)C)CC2
• Canonical SMILES: CCCCN1CCc2c(C31CCN(CC3)Cc1nccn1C(C)C)nc[nH]2
• InChI: InChI=1S/C21H34N6/c1-4-5-10-26-11-6-18-20(24-16-23-18)21(26)7-12-25(13-8-21)15-19-22-9-14-27(19)17(2)3/h9,14,16-17H,4-8,10-13,15H2,1-3H3,(H,23,24)
• InChIKey: UPBIAEGADMSNOI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-butyl-1'-{[1-(propan-2-yl)-1H-imidazol-2-yl]methyl}-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• IUPAC传统名: 5-butyl-1'-[(1-isopropylimidazol-2-yl)methyl]-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• 别名: 5-butyl-1'-[(1-isopropyl-1H-imidazol-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: 12.955419
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.3030684
• LogD (pH = 7.4): 1.2647158
• Log P: 1.8639135
• 摩尔折射率: 110.6538 cm^3
• 极化性: 42.608997 Å^3
• 极化表面积: 52.98 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.3
• LOG S: -2.86
• 极化表面积: 52.98 Å^2
• 可自由旋转的化学键: 6