1-[1'-(2-ethylpyridine-4-carbonyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl]propan-1-one

• ChemBase编号: 575599
• 分子式: C21H27N5O2
• 平均质量: 381.47138
• 单一同位素质量: 381.21647513
• SMILES: C12(c3c([nH]cn3)CCN1C(=O)CC)CCN(C(=O)c1cc(ncc1)CC)CC2
• Canonical SMILES: CCC(=O)N1CCc2c(C31CCN(CC3)C(=O)c1ccnc(c1)CC)nc[nH]2
• InChI: InChI=1S/C21H27N5O2/c1-3-16-13-15(5-9-22-16)20(28)25-11-7-21(8-12-25)19-17(23-14-24-19)6-10-26(21)18(27)4-2/h5,9,13-14H,3-4,6-8,10-12H2,1-2H3,(H,23,24)
• InChIKey: UWRDRPJRFLYTGZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1'-(2-ethylpyridine-4-carbonyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl]propan-1-one
• IUPAC传统名: 1-[1'-(2-ethylpyridine-4-carbonyl)-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl]propan-1-one
• 别名: 1'-(2-ethylisonicotinoyl)-5-propionyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

理论计算性质

JChem

• Acid pKa: 12.349973
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.021843592
• LogD (pH = 7.4): 0.4742951
• Log P: 0.48651844
• 摩尔折射率: 106.723 cm^3
• 极化性: 40.45573 Å^3
• 极化表面积: 82.19 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: 4
• 质子供体: 1
• Log P: 0.41
• LOG S: -2.33
• 极化表面积: 82.19 Å^2
• 可自由旋转的化学键: 3