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

• ChemBase编号: 786090
• 分子式: C22H24N4O3
• 平均质量: 392.45096
• 单一同位素质量: 392.18484065
• SMILES: C12(c3c([nH]cn3)CCN1CC)CCN(C(=O)c1cc(=O)c3c(o1)cccc3)CC2
• Canonical SMILES: CCN1CCc2c(C31CCN(CC3)C(=O)c1cc(=O)c3c(o1)cccc3)nc[nH]2
• InChI: InChI=1S/C22H24N4O3/c1-2-26-10-7-16-20(24-14-23-16)22(26)8-11-25(12-9-22)21(28)19-13-17(27)15-5-3-4-6-18(15)29-19/h3-6,13-14H,2,7-12H2,1H3,(H,23,24)
• InChIKey: NDLGEABCNJLYNL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({5-ethyl-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-ethyl-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}carbonyl)chromen-4-one
• 别名: 2-[(5-ethyl-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: 12.926009
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.44624215
• LogD (pH = 7.4): 0.77705675
• Log P: 0.9679409
• 摩尔折射率: 110.7912 cm^3
• 极化性: 41.638653 Å^3
• 极化表面积: 78.53 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.0
• LOG S: -2.92
• 极化表面积: 82.44 Å^2
• 可自由旋转的化学键: 2