2-methyl-9-(5-oxo-1-phenyl-2,5-dihydro-1H-pyrazole-3-carbonyl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 354452
• 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)CC2)C)CC1
• Canonical SMILES: O=C1CCC2(CN1C)CCN(CC2)C(=O)c1[nH]n(c(=O)c1)c1ccccc1
• InChI: InChI=1S/C20H24N4O3/c1-22-14-20(8-7-17(22)25)9-11-23(12-10-20)19(27)16-13-18(26)24(21-16)15-5-3-2-4-6-15/h2-6,13,21H,7-12,14H2,1H3
• InChIKey: KIYJZFULSLGYPR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-9-(5-oxo-1-phenyl-2,5-dihydro-1H-pyrazole-3-carbonyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-methyl-9-(5-oxo-1-phenyl-2H-pyrazole-3-carbonyl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-methyl-9-[(5-oxo-1-phenyl-2,5-dihydro-1H-pyrazol-3-yl)carbonyl]-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 5.014944
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.30795327
• LogD (pH = 7.4): -0.9699101
• Log P: 0.2273844
• 摩尔折射率: 112.3989 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: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.43
• LOG S: -2.25
• 极化表面积: 78.41 Å^2
• 可自由旋转的化学键: 2