2-({5-acetyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}carbonyl)-6-methyl-4H-pyran-4-one

• ChemBase编号: 852748
• 分子式: C19H22N4O4
• 平均质量: 370.40238
• 单一同位素质量: 370.1641052
• SMILES: C12(c3c([nH]cn3)CCN1C(=O)C)CCN(C(=O)c1cc(=O)cc(o1)C)CC2
• Canonical SMILES: O=c1cc(C)oc(c1)C(=O)N1CCC2(CC1)N(CCc1c2nc[nH]1)C(=O)C
• InChI: InChI=1S/C19H22N4O4/c1-12-9-14(25)10-16(27-12)18(26)22-7-4-19(5-8-22)17-15(20-11-21-17)3-6-23(19)13(2)24/h9-11H,3-8H2,1-2H3,(H,20,21)
• InChIKey: CESHOPBRSUULDL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({5-acetyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}carbonyl)-6-methyl-4H-pyran-4-one
• IUPAC传统名: 2-({5-acetyl-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}carbonyl)-6-methylpyran-4-one
• 别名: 2-[(5-acetyl-1,5,6,7-tetrahydro-1'H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidin]-1'-yl)carbonyl]-6-methyl-4H-pyran-4-one

理论计算性质

JChem

• Acid pKa: 12.349975
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.492758
• LogD (pH = 7.4): -1.0502954
• Log P: -1.038201
• 摩尔折射率: 100.7803 cm^3
• 极化性: 37.185783 Å^3
• 极化表面积: 95.6 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.93
• LOG S: -2.42
• 极化表面积: 99.51 Å^2
• 可自由旋转的化学键: 1