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

• ChemBase编号: 630284
• 分子式: C20H28N6O2
• 平均质量: 384.47532
• 单一同位素质量: 384.22737417
• SMILES: C12(c3c([nH]cn3)CCN1C(=O)COC)CCN(Cc1cn(nc1)CC=C)CC2
• Canonical SMILES: COCC(=O)N1CCc2c(C31CCN(CC3)Cc1cnn(c1)CC=C)nc[nH]2
• InChI: InChI=1S/C20H28N6O2/c1-3-7-25-13-16(11-23-25)12-24-9-5-20(6-10-24)19-17(21-15-22-19)4-8-26(20)18(27)14-28-2/h3,11,13,15H,1,4-10,12,14H2,2H3,(H,21,22)
• InChIKey: MURBWLVANTXULC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-1-(1'-{[1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]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'-{[1-(prop-2-en-1-yl)pyrazol-4-yl]methyl}-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl)ethanone
• 别名: 1'-[(1-allyl-1H-pyrazol-4-yl)methyl]-5-(methoxyacetyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

理论计算性质

JChem

• Acid pKa: 12.349972
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.645686
• LogD (pH = 7.4): -0.7170568
• Log P: -0.19985832
• 摩尔折射率: 119.225 cm^3
• 极化性: 41.05909 Å^3
• 极化表面积: 79.28 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.32
• LOG S: -3.04
• 极化表面积: 79.28 Å^2
• 可自由旋转的化学键: 6