5-ethyl-1'-[(1-ethyl-1H-indol-5-yl)methyl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

• ChemBase编号: 461009
• 分子式: C23H31N5
• 平均质量: 377.52574
• 单一同位素质量: 377.25794602
• SMILES: C12(c3c([nH]cn3)CCN1CC)CCN(CC2)Cc1cc2c(n(cc2)CC)cc1
• Canonical SMILES: CCN1CCc2c(C31CCN(CC3)Cc1ccc3c(c1)ccn3CC)nc[nH]2
• InChI: InChI=1S/C23H31N5/c1-3-27-11-7-19-15-18(5-6-21(19)27)16-26-13-9-23(10-14-26)22-20(24-17-25-22)8-12-28(23)4-2/h5-7,11,15,17H,3-4,8-10,12-14,16H2,1-2H3,(H,24,25)
• InChIKey: HBNWXRBANFKUFU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化表面积: 40.09 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 12.955431
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.2352644
• LogD (pH = 7.4): 1.5093367
• Log P: 2.6243129
• 摩尔折射率: 115.9147 cm^3
• 极化性: 45.528408 Å^3

Provided by Chembridge

• 极化表面积: 40.09 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 3
• 质子供体: 1
• Log P: 2.85
• LOG S: -3.38