8-(3-ethyl-1H-pyrazole-4-carbonyl)-2-methyl-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 724532
• 分子式: C15H22N4O2
• 平均质量: 290.36078
• 单一同位素质量: 290.17427596
• SMILES: c1(C(=O)N2CCC3(CN(C(=O)C3)C)CC2)c(n[nH]c1)CC
• Canonical SMILES: CCc1n[nH]cc1C(=O)N1CCC2(CC1)CC(=O)N(C2)C
• InChI: InChI=1S/C15H22N4O2/c1-3-12-11(9-16-17-12)14(21)19-6-4-15(5-7-19)8-13(20)18(2)10-15/h9H,3-8,10H2,1-2H3,(H,16,17)
• InChIKey: QGWYXWAQRILOJB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(3-ethyl-1H-pyrazole-4-carbonyl)-2-methyl-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 8-(3-ethyl-1H-pyrazole-4-carbonyl)-2-methyl-2,8-diazaspiro[4.5]decan-3-one
• 别名: 8-[(3-ethyl-1H-pyrazol-4-yl)carbonyl]-2-methyl-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• Acid pKa: 11.533254
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.15285541
• LogD (pH = 7.4): -0.15273078
• Log P: -0.15269707
• 摩尔折射率: 80.3967 cm^3
• 极化性: 29.943575 Å^3
• 极化表面积: 69.3 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: -0.08
• LOG S: -2.56
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 2