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

• ChemBase编号: 588721
• 分子式: C21H29N5O2
• 平均质量: 383.48726
• 单一同位素质量: 383.23212519
• SMILES: c1(C(=O)N2CCC3(c4c([nH]cn4)CCN3CCCC)CC2)cn(c(=O)cc1)C
• Canonical SMILES: CCCCN1CCc2c(C31CCN(CC3)C(=O)c1ccc(=O)n(c1)C)nc[nH]2
• InChI: InChI=1S/C21H29N5O2/c1-3-4-10-26-11-7-17-19(23-15-22-17)21(26)8-12-25(13-9-21)20(28)16-5-6-18(27)24(2)14-16/h5-6,14-15H,3-4,7-13H2,1-2H3,(H,22,23)
• InChIKey: IMQRDEBZUCHDPC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-({5-butyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}carbonyl)-1-methyl-1,2-dihydropyridin-2-one
• IUPAC传统名: 5-({5-butyl-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}carbonyl)-1-methylpyridin-2-one
• 别名: 5-[(5-butyl-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: 12.955419
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.1515503
• LogD (pH = 7.4): -0.5836567
• Log P: 0.3135168
• 摩尔折射率: 110.264 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: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.64
• LOG S: -2.54
• 极化表面积: 74.23 Å^2
• 可自由旋转的化学键: 4