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

• ChemBase编号: 614687
• 分子式: C21H32N6O
• 平均质量: 384.51838
• 单一同位素质量: 384.26375967
• SMILES: C12(c3c([nH]cn3)CCN1CC(C)C)CCN(C(=O)Cn1c(c(nc1)C)C)CC2
• Canonical SMILES: CC(CN1CCc2c(C31CCN(CC3)C(=O)Cn1cnc(c1C)C)nc[nH]2)C
• InChI: InChI=1S/C21H32N6O/c1-15(2)11-27-8-5-18-20(23-13-22-18)21(27)6-9-25(10-7-21)19(28)12-26-14-24-16(3)17(26)4/h13-15H,5-12H2,1-4H3,(H,22,23)
• InChIKey: UNDMBOZDJMPCQO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4,5-dimethyl-1H-imidazol-1-yl)-1-[5-(2-methylpropyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl]ethan-1-one
• IUPAC传统名: 2-(4,5-dimethylimidazol-1-yl)-1-[5-(2-methylpropyl)-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl]ethanone
• 别名: 1'-[(4,5-dimethyl-1H-imidazol-1-yl)acetyl]-5-isobutyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

理论计算性质

JChem

• Acid pKa: 12.955418
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.0591877
• LogD (pH = 7.4): -0.68730605
• Log P: 0.4456958
• 摩尔折射率: 110.9287 cm^3
• 极化性: 42.217697 Å^3
• 极化表面积: 70.05 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.94
• LOG S: -3.66
• 极化表面积: 70.05 Å^2
• 可自由旋转的化学键: 4