2-ethyl-8-(5-oxo-1-phenyl-2,5-dihydro-1H-pyrazole-3-carbonyl)-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 560438
• 分子式: C20H24N4O3
• 平均质量: 368.42956
• 单一同位素质量: 368.18484065
• SMILES: c1([nH]n(c(=O)c1)c1ccccc1)C(=O)N1CCC2(CN(C(=O)C2)CC)CC1
• Canonical SMILES: CCN1CC2(CC1=O)CCN(CC2)C(=O)c1[nH]n(c(=O)c1)c1ccccc1
• InChI: InChI=1S/C20H24N4O3/c1-2-22-14-20(13-18(22)26)8-10-23(11-9-20)19(27)16-12-17(25)24(21-16)15-6-4-3-5-7-15/h3-7,12,21H,2,8-11,13-14H2,1H3
• InChIKey: JOPHLEUEITWKMT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-8-(5-oxo-1-phenyl-2,5-dihydro-1H-pyrazole-3-carbonyl)-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 2-ethyl-8-(5-oxo-1-phenyl-2H-pyrazole-3-carbonyl)-2,8-diazaspiro[4.5]decan-3-one
• 别名: 2-ethyl-8-[(5-oxo-1-phenyl-2,5-dihydro-1H-pyrazol-3-yl)carbonyl]-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• Acid pKa: 5.0149436
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.39571443
• LogD (pH = 7.4): -1.0576708
• Log P: 0.1396237
• 摩尔折射率: 112.5465 cm^3
• 极化性: 38.454582 Å^3
• 极化表面积: 72.96 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.74
• LOG S: -2.52
• 极化表面积: 78.41 Å^2
• 可自由旋转的化学键: 3