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

• ChemBase编号: 507941
• 分子式: C21H29N5O2
• 平均质量: 383.48726
• 单一同位素质量: 383.23212519
• SMILES: C12(c3c([nH]cn3)CCN1CC(C)C)CCN(C(=O)c1cn(c(=O)cc1)C)CC2
• Canonical SMILES: CC(CN1CCc2c(C31CCN(CC3)C(=O)c1ccc(=O)n(c1)C)nc[nH]2)C
• InChI: InChI=1S/C21H29N5O2/c1-15(2)12-26-9-6-17-19(23-14-22-17)21(26)7-10-25(11-8-21)20(28)16-4-5-18(27)24(3)13-16/h4-5,13-15H,6-12H2,1-3H3,(H,22,23)
• InChIKey: FXJLQEIRGDYAII-UHFFFAOYSA-N

名称和登记号

名称

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

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): -2.3481083
• LogD (pH = 7.4): -0.77928215
• Log P: 0.23392096
• 摩尔折射率: 110.1346 cm^3
• 极化性: 41.48998 Å^3
• 极化表面积: 72.54 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.46
• LOG S: -2.39
• 极化表面积: 74.23 Å^2
• 可自由旋转的化学键: 3