4-(2-{2,7-diazaspiro[4.5]decan-7-yl}-2-oxoethyl)-5-methyl-2,3-dihydro-1H-pyrazol-3-one

• ChemBase编号: 325428
• 分子式: C14H22N4O2
• 平均质量: 278.35008
• 单一同位素质量: 278.17427596
• SMILES: c1(c(=O)[nH][nH]c1C)CC(=O)N1CC2(CNCC2)CCC1
• Canonical SMILES: O=C(N1CCCC2(C1)CNCC2)Cc1c(C)[nH][nH]c1=O
• InChI: InChI=1S/C14H22N4O2/c1-10-11(13(20)17-16-10)7-12(19)18-6-2-3-14(9-18)4-5-15-8-14/h15H,2-9H2,1H3,(H2,16,17,20)
• InChIKey: MYIVUHNOUIPIKW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-{2,7-diazaspiro[4.5]decan-7-yl}-2-oxoethyl)-5-methyl-2,3-dihydro-1H-pyrazol-3-one
• IUPAC传统名: 4-(2-{2,7-diazaspiro[4.5]decan-7-yl}-2-oxoethyl)-5-methyl-1,2-dihydropyrazol-3-one
• 别名: 4-[2-(2,7-diazaspiro[4.5]dec-7-yl)-2-oxoethyl]-5-methyl-1,2-dihydro-3H-pyrazol-3-one

理论计算性质

JChem

• Acid pKa: 7.918581
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -4.412329
• LogD (pH = 7.4): -3.2536418
• Log P: -2.6709604
• 摩尔折射率: 87.1867 cm^3
• 极化性: 29.193321 Å^3
• 极化表面积: 73.47 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: 3
• Log P: 0.64
• LOG S: -1.78
• 极化表面积: 80.99 Å^2
• 可自由旋转的化学键: 2