2-methyl-6-{[5-(2-methylpropyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl]carbonyl}-2,3-dihydropyridazin-3-one

• ChemBase编号: 369587
• 分子式: C20H28N6O2
• 平均质量: 384.47532
• 单一同位素质量: 384.22737417
• SMILES: C12(c3c([nH]cn3)CCN1CC(C)C)CCN(C(=O)c1nn(c(=O)cc1)C)CC2
• Canonical SMILES: CC(CN1CCc2c(C31CCN(CC3)C(=O)c1ccc(=O)n(n1)C)nc[nH]2)C
• InChI: InChI=1S/C20H28N6O2/c1-14(2)12-26-9-6-15-18(22-13-21-15)20(26)7-10-25(11-8-20)19(28)16-4-5-17(27)24(3)23-16/h4-5,13-14H,6-12H2,1-3H3,(H,21,22)
• InChIKey: GLYIJCCNLYXLMX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-6-{[5-(2-methylpropyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl]carbonyl}-2,3-dihydropyridazin-3-one
• IUPAC传统名: 2-methyl-6-{[5-(2-methylpropyl)-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl]carbonyl}pyridazin-3-one
• 别名: 6-[(5-isobutyl-1,5,6,7-tetrahydro-1'H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidin]-1'-yl)carbonyl]-2-methylpyridazin-3(2H)-one

理论计算性质

JChem

• Acid pKa: 12.955418
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.1373258
• LogD (pH = 7.4): -0.5685009
• Log P: 0.4447017
• 摩尔折射率: 108.3224 cm^3
• 极化性: 40.632786 Å^3
• 极化表面积: 84.9 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: 5
• 质子供体: 1
• Log P: -0.26
• LOG S: -3.09
• 极化表面积: 87.12 Å^2
• 可自由旋转的化学键: 3