2-({5-butyl-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: 856396
• 分子式: C21H28N4O3
• 平均质量: 384.47202
• 单一同位素质量: 384.21614078
• SMILES: C12(c3c([nH]cn3)CCN1CCCC)CCN(C(=O)c1cc(=O)cc(o1)C)CC2
• Canonical SMILES: CCCCN1CCc2c(C31CCN(CC3)C(=O)c1cc(=O)cc(o1)C)nc[nH]2
• InChI: InChI=1S/C21H28N4O3/c1-3-4-8-25-9-5-17-19(23-14-22-17)21(25)6-10-24(11-7-21)20(27)18-13-16(26)12-15(2)28-18/h12-14H,3-11H2,1-2H3,(H,22,23)
• InChIKey: ZZSNPSKCBWYREB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({5-butyl-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-butyl-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}carbonyl)-6-methylpyran-4-one
• 别名: 2-[(5-butyl-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: 12.955412
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.76744133
• LogD (pH = 7.4): 0.6669789
• Log P: 1.0588037
• 摩尔折射率: 110.3827 cm^3
• 极化性: 41.053123 Å^3
• 极化表面积: 78.53 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: 5
• 质子供体: 1
• Log P: 1.12
• LOG S: -2.96
• 极化表面积: 82.44 Å^2
• 可自由旋转的化学键: 4