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

• ChemBase编号: 494837
• 分子式: C21H22N4O3
• 平均质量: 378.42438
• 单一同位素质量: 378.16919058
• SMILES: C12(c3c([nH]cn3)CCN1C)CCN(C(=O)c1cc(=O)c3c(o1)cccc3)CC2
• Canonical SMILES: CN1CCc2c(C31CCN(CC3)C(=O)c1cc(=O)c3c(o1)cccc3)nc[nH]2
• InChI: InChI=1S/C21H22N4O3/c1-24-9-6-15-19(23-13-22-15)21(24)7-10-25(11-8-21)20(27)18-12-16(26)14-4-2-3-5-17(14)28-18/h2-5,12-13H,6-11H2,1H3,(H,22,23)
• InChIKey: KEJHBSFSGFWMNR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.926201
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.6177593
• LogD (pH = 7.4): 0.47966635
• Log P: 0.611133
• 摩尔折射率: 106.0426 cm^3
• 极化性: 39.800716 Å^3
• 极化表面积: 78.53 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: 5
• 质子供体: 1
• Log P: 0.47
• LOG S: -2.36
• 极化表面积: 82.44 Å^2
• 可自由旋转的化学键: 1