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

• ChemBase编号: 714870
• 分子式: C21H26N4O2
• 平均质量: 366.45674
• 单一同位素质量: 366.20557609
• SMILES: C12(c3c([nH]cn3)CCN1CC)CCN(C(=O)C1Oc3c(C1)cccc3)CC2
• Canonical SMILES: CCN1CCc2c(C31CCN(CC3)C(=O)C1Cc3c(O1)cccc3)nc[nH]2
• InChI: InChI=1S/C21H26N4O2/c1-2-25-10-7-16-19(23-14-22-16)21(25)8-11-24(12-9-21)20(26)18-13-15-5-3-4-6-17(15)27-18/h3-6,14,18H,2,7-13H2,1H3,(H,22,23)
• InChIKey: GEGQFKFAAQMBCL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.954622
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.7734604
• LogD (pH = 7.4): 0.71570045
• Log P: 1.2162366
• 摩尔折射率: 103.8585 cm^3
• 极化性: 39.977325 Å^3
• 极化表面积: 61.46 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: 4
• 质子供体: 1
• Log P: 1.83
• LOG S: -3.44
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 2