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

• ChemBase编号: 395842
• 分子式: C19H28N6O2
• 平均质量: 372.46462
• 单一同位素质量: 372.22737417
• SMILES: C12(c3c([nH]cn3)CCN1C(=O)COC)CCN(Cc1cn(nc1)CC)CC2
• Canonical SMILES: COCC(=O)N1CCc2c(C31CCN(CC3)Cc1cnn(c1)CC)nc[nH]2
• InChI: InChI=1S/C19H28N6O2/c1-3-24-12-15(10-22-24)11-23-8-5-19(6-9-23)18-16(20-14-21-18)4-7-25(19)17(26)13-27-2/h10,12,14H,3-9,11,13H2,1-2H3,(H,20,21)
• InChIKey: NDWVZNABBFSNLX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1'-[(1-ethyl-1H-pyrazol-4-yl)methyl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl}-2-methoxyethan-1-one
• IUPAC传统名: 1-{1'-[(1-ethylpyrazol-4-yl)methyl]-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl}-2-methoxyethanone
• 别名: 1'-[(1-ethyl-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

• 里宾斯基五规则: true
• Acid pKa: 12.349971
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.9995742
• LogD (pH = 7.4): -1.0764184
• Log P: -0.57430017
• 摩尔折射率: 114.8109 cm^3
• 极化性: 39.38864 Å^3
• 极化表面积: 79.28 Å^2
• 可自由旋转的化学键: 5

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.61
• LOG S: -2.71
• 极化表面积: 79.28 Å^2
• 可自由旋转的化学键: 5