2-methoxy-1-{1'-[(2-methylphenyl)methyl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl}ethan-1-one

• ChemBase编号: 339340
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: C12(c3c([nH]cn3)CCN1C(=O)COC)CCN(Cc1c(C)cccc1)CC2
• Canonical SMILES: COCC(=O)N1CCc2c(C31CCN(CC3)Cc1ccccc1C)nc[nH]2
• InChI: InChI=1S/C21H28N4O2/c1-16-5-3-4-6-17(16)13-24-11-8-21(9-12-24)20-18(22-15-23-20)7-10-25(21)19(26)14-27-2/h3-6,15H,7-14H2,1-2H3,(H,22,23)
• InChIKey: XBMOMEURHZGGRO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-1-{1'-[(2-methylphenyl)methyl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl}ethan-1-one
• IUPAC传统名: 2-methoxy-1-{1'-[(2-methylphenyl)methyl]-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl}ethanone
• 别名: 5-(methoxyacetyl)-1'-(2-methylbenzyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

理论计算性质

JChem

• Acid pKa: 12.350059
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.089162
• LogD (pH = 7.4): -0.17146707
• Log P: 1.1544532
• 摩尔折射率: 106.2001 cm^3
• 极化性: 40.720135 Å^3
• 极化表面积: 61.46 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: 1.37
• LOG S: -3.06
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 4