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

• ChemBase编号: 471336
• 分子式: C20H24N4O4
• 平均质量: 384.42896
• 单一同位素质量: 384.17975527
• SMILES: C12(c3c([nH]cn3)CCN1C(=O)CC)CCN(C(=O)c1cc(=O)cc(o1)C)CC2
• Canonical SMILES: CCC(=O)N1CCc2c(C31CCN(CC3)C(=O)c1cc(=O)cc(o1)C)nc[nH]2
• InChI: InChI=1S/C20H24N4O4/c1-3-17(26)24-7-4-15-18(22-12-21-15)20(24)5-8-23(9-6-20)19(27)16-11-14(25)10-13(2)28-16/h10-12H,3-9H2,1-2H3,(H,21,22)
• InChIKey: XYQIZZKVWQTAOT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.349973
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.7922205
• LogD (pH = 7.4): -0.34975946
• Log P: -0.3376651
• 摩尔折射率: 105.4072 cm^3
• 极化性: 39.01731 Å^3
• 极化表面积: 95.6 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: 5
• 质子供体: 1
• Log P: -0.39
• LOG S: -2.98
• 极化表面积: 99.51 Å^2
• 可自由旋转的化学键: 2