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

• ChemBase编号: 826735
• 分子式: C22H26N4O2
• 平均质量: 378.46744
• 单一同位素质量: 378.20557609
• SMILES: C12(c3c([nH]cn3)CCN1CC)CCN(C(=O)c1c3oc(cc3ccc1)C)CC2
• Canonical SMILES: CCN1CCc2c(C31CCN(CC3)C(=O)c1cccc3c1oc(c3)C)nc[nH]2
• InChI: InChI=1S/C22H26N4O2/c1-3-26-10-7-18-20(24-14-23-18)22(26)8-11-25(12-9-22)21(27)17-6-4-5-16-13-15(2)28-19(16)17/h4-6,13-14H,3,7-12H2,1-2H3,(H,23,24)
• InChIKey: ZTQKVMYZFOQKJN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.955416
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.265668
• LogD (pH = 7.4): 1.2039394
• Log P: 1.6603473
• 摩尔折射率: 109.5028 cm^3
• 极化性: 42.27579 Å^3
• 极化表面积: 65.37 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: 2.05
• LOG S: -3.71
• 极化表面积: 65.37 Å^2
• 可自由旋转的化学键: 2