5-methyl-4-(2-{2-methyl-2,8-diazaspiro[4.5]decan-8-yl}-2-oxoethyl)-2,3-dihydro-1H-pyrazol-3-one

• ChemBase编号: 342176
• 分子式: C15H24N4O2
• 平均质量: 292.37666
• 单一同位素质量: 292.18992603
• SMILES: c1(c(=O)[nH][nH]c1C)CC(=O)N1CCC2(CN(CC2)C)CC1
• Canonical SMILES: CN1CCC2(C1)CCN(CC2)C(=O)Cc1c(C)[nH][nH]c1=O
• InChI: InChI=1S/C15H24N4O2/c1-11-12(14(21)17-16-11)9-13(20)19-7-4-15(5-8-19)3-6-18(2)10-15/h3-10H2,1-2H3,(H2,16,17,21)
• InChIKey: UZZBASJFISWDJU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-4-(2-{2-methyl-2,8-diazaspiro[4.5]decan-8-yl}-2-oxoethyl)-2,3-dihydro-1H-pyrazol-3-one
• IUPAC传统名: 5-methyl-4-(2-{2-methyl-2,8-diazaspiro[4.5]decan-8-yl}-2-oxoethyl)-1,2-dihydropyrazol-3-one
• 别名: 5-methyl-4-[2-(2-methyl-2,8-diazaspiro[4.5]dec-8-yl)-2-oxoethyl]-1,2-dihydro-3H-pyrazol-3-one

理论计算性质

JChem

• Acid pKa: 7.9065967
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -4.343837
• LogD (pH = 7.4): -2.9614103
• Log P: -2.355274
• 摩尔折射率: 92.6354 cm^3
• 极化性: 31.02861 Å^3
• 极化表面积: 64.68 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: 2
• Log P: 1.19
• LOG S: -2.35
• 极化表面积: 72.2 Å^2
• 可自由旋转的化学键: 2