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

• ChemBase编号: 333757
• 分子式: C23H32N4O
• 平均质量: 380.52638
• 单一同位素质量: 380.25761166
• SMILES: C12(c3c([nH]cn3)CCN1CC)CCN(Cc1c(cc3c(c1)CCC3)OC)CC2
• Canonical SMILES: CCN1CCc2c(C31CCN(CC3)Cc1cc3CCCc3cc1OC)nc[nH]2
• InChI: InChI=1S/C23H32N4O/c1-3-27-10-7-20-22(25-16-24-20)23(27)8-11-26(12-9-23)15-19-13-17-5-4-6-18(17)14-21(19)28-2/h13-14,16H,3-12,15H2,1-2H3,(H,24,25)
• InChIKey: RESMGWCDZHICHP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.955442
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.868833
• LogD (pH = 7.4): 1.4556319
• Log P: 2.7950811
• 摩尔折射率: 114.5273 cm^3
• 极化性: 43.8282 Å^3
• 极化表面积: 44.39 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.03
• LOG S: -3.55
• 极化表面积: 44.39 Å^2
• 可自由旋转的化学键: 4