2-methoxy-1-(1'-{[5-methyl-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: 752150
• 分子式: C21H30N6O2
• 平均质量: 398.5019
• 单一同位素质量: 398.24302423
• SMILES: C12(c3c([nH]cn3)CCN1C(=O)COC)CCN(Cc1c(n(nc1)CC=C)C)CC2
• Canonical SMILES: COCC(=O)N1CCc2c(C31CCN(CC3)Cc1cnn(c1C)CC=C)nc[nH]2
• InChI: InChI=1S/C21H30N6O2/c1-4-8-27-16(2)17(12-24-27)13-25-10-6-21(7-11-25)20-18(22-15-23-20)5-9-26(21)19(28)14-29-3/h4,12,15H,1,5-11,13-14H2,2-3H3,(H,22,23)
• InChIKey: PANIJESUSNYSNZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-1-(1'-{[5-methyl-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'-{[5-methyl-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-5-methyl-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: 12.349979
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.6757455
• LogD (pH = 7.4): -0.7001994
• Log P: -2.96993E-4
• 摩尔折射率: 124.3747 cm^3
• 极化性: 42.81958 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: 0.14
• LOG S: -3.54
• 极化表面积: 79.28 Å^2
• 可自由旋转的化学键: 6