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

• ChemBase编号: 374989
• 分子式: C16H24N4O3
• 平均质量: 320.38676
• 单一同位素质量: 320.18484065
• SMILES: c1(cc(=O)[nH][nH]1)C(=O)N1CCC2(CN(C(=O)C2)CC(C)C)CC1
• Canonical SMILES: CC(CN1CC2(CC1=O)CCN(CC2)C(=O)c1[nH][nH]c(=O)c1)C
• InChI: InChI=1S/C16H24N4O3/c1-11(2)9-20-10-16(8-14(20)22)3-5-19(6-4-16)15(23)12-7-13(21)18-17-12/h7,11H,3-6,8-10H2,1-2H3,(H2,17,18,21)
• InChIKey: ZISFYPVSFCKFLS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-methylpropyl)-8-(5-oxo-2,5-dihydro-1H-pyrazole-3-carbonyl)-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 2-(2-methylpropyl)-8-(5-oxo-1,2-dihydropyrazole-3-carbonyl)-2,8-diazaspiro[4.5]decan-3-one
• 别名: 2-isobutyl-8-[(5-oxo-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: 4.9289207
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.4417758
• LogD (pH = 7.4): -2.056562
• Log P: -0.8545156
• 摩尔折射率: 96.8678 cm^3
• 极化性: 32.59544 Å^3
• 极化表面积: 81.75 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: 2
• Log P: 0.1
• LOG S: -2.93
• 极化表面积: 89.27 Å^2
• 可自由旋转的化学键: 3