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

• ChemBase编号: 597257
• 分子式: C15H22N4O2
• 平均质量: 290.36078
• 单一同位素质量: 290.17427596
• SMILES: c1(nn(c(c1)C)CC)C(=O)N1CCC2(CC(=O)NC2)CC1
• Canonical SMILES: CCn1nc(cc1C)C(=O)N1CCC2(CC1)CNC(=O)C2
• InChI: InChI=1S/C15H22N4O2/c1-3-19-11(2)8-12(17-19)14(21)18-6-4-15(5-7-18)9-13(20)16-10-15/h8H,3-7,9-10H2,1-2H3,(H,16,20)
• InChIKey: AATHRJZWDUKDBH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.8605795
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.14238727
• LogD (pH = 7.4): -0.14238366
• Log P: -0.14238349
• 摩尔折射率: 91.0239 cm^3
• 极化性: 29.871 Å^3
• 极化表面积: 67.23 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: -1.91
• LOG S: -1.0
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 2