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

• ChemBase编号: 538967
• 分子式: C21H23N5O2
• 平均质量: 377.43962
• 单一同位素质量: 377.185175
• SMILES: c1(C(=O)N2CCC3(c4c([nH]cn4)CCN3C)CC2)c2c([nH]c(=O)c1)cccc2
• Canonical SMILES: CN1CCc2c(C31CCN(CC3)C(=O)c1cc(=O)[nH]c3c1cccc3)nc[nH]2
• InChI: InChI=1S/C21H23N5O2/c1-25-9-6-17-19(23-13-22-17)21(25)7-10-26(11-8-21)20(28)15-12-18(27)24-16-5-3-2-4-14(15)16/h2-5,12-13H,6-11H2,1H3,(H,22,23)(H,24,27)
• InChIKey: HYTJSENJPGEBLJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.816032
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.383381
• LogD (pH = 7.4): 0.034540042
• Log P: 0.40225548
• 摩尔折射率: 108.7276 cm^3
• 极化性: 40.328224 Å^3
• 极化表面积: 81.33 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.54
• LOG S: -2.41
• 极化表面积: 85.09 Å^2
• 可自由旋转的化学键: 1