1'-(2,3-dihydro-1H-inden-2-yl)-5-ethyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

• ChemBase编号: 828825
• 分子式: C21H28N4
• 平均质量: 336.47382
• 单一同位素质量: 336.23139692
• SMILES: C12(c3c([nH]cn3)CCN1CC)CCN(C1Cc3c(C1)cccc3)CC2
• Canonical SMILES: CCN1CCc2c(C31CCN(CC3)C1Cc3c(C1)cccc3)nc[nH]2
• InChI: InChI=1S/C21H28N4/c1-2-25-10-7-19-20(23-15-22-19)21(25)8-11-24(12-9-21)18-13-16-5-3-4-6-17(16)14-18/h3-6,15,18H,2,7-14H2,1H3,(H,22,23)
• InChIKey: OLTBUGQWZGZCHG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1'-(2,3-dihydro-1H-inden-2-yl)-5-ethyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• IUPAC传统名: 1'-(2,3-dihydro-1H-inden-2-yl)-5-ethyl-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• 别名: 1'-(2,3-dihydro-1H-inden-2-yl)-5-ethyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

理论计算性质

JChem

• Acid pKa: 12.9556
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.7290814
• LogD (pH = 7.4): 0.1540918
• Log P: 2.3333838
• 摩尔折射率: 102.9177 cm^3
• 极化性: 39.485905 Å^3
• 极化表面积: 35.16 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: 3
• 质子供体: 1
• Log P: 2.83
• LOG S: -3.06
• 极化表面积: 35.16 Å^2
• 可自由旋转的化学键: 2