1-{5-acetyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}-2-phenylethane-1,2-dione

• ChemBase编号: 430907
• 分子式: C20H22N4O3
• 平均质量: 366.41368
• 单一同位素质量: 366.16919058
• SMILES: C12(c3c([nH]cn3)CCN1C(=O)C)CCN(C(=O)C(=O)c1ccccc1)CC2
• Canonical SMILES: CC(=O)N1CCc2c(C31CCN(CC3)C(=O)C(=O)c1ccccc1)nc[nH]2
• InChI: InChI=1S/C20H22N4O3/c1-14(25)24-10-7-16-18(22-13-21-16)20(24)8-11-23(12-9-20)19(27)17(26)15-5-3-2-4-6-15/h2-6,13H,7-12H2,1H3,(H,21,22)
• InChIKey: MVUNHLFIWAKJRU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{5-acetyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}-2-phenylethane-1,2-dione
• IUPAC传统名: 1-{5-acetyl-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}-2-phenylethane-1,2-dione
• 别名: 2-(5-acetyl-1,5,6,7-tetrahydro-1'H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidin]-1'-yl)-2-oxo-1-phenylethanone

理论计算性质

JChem

• Acid pKa: 12.349975
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.42314884
• LogD (pH = 7.4): 0.019313317
• Log P: 0.03140776
• 摩尔折射率: 99.9761 cm^3
• 极化性: 38.021885 Å^3
• 极化表面积: 86.37 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: 0.08
• LOG S: -3.25
• 极化表面积: 86.37 Å^2
• 可自由旋转的化学键: 2