8-(3-ethyl-4-methyl-1H-pyrazole-5-carbonyl)-2-(3-methylbut-2-en-1-yl)-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 570462
• 分子式: C20H30N4O2
• 平均质量: 358.4778
• 单一同位素质量: 358.23687622
• SMILES: c1([nH]nc(c1C)CC)C(=O)N1CCC2(CN(C(=O)C2)CC=C(C)C)CC1
• Canonical SMILES: CCc1n[nH]c(c1C)C(=O)N1CCC2(CC1)CC(=O)N(C2)CC=C(C)C
• InChI: InChI=1S/C20H30N4O2/c1-5-16-15(4)18(22-21-16)19(26)23-10-7-20(8-11-23)12-17(25)24(13-20)9-6-14(2)3/h6H,5,7-13H2,1-4H3,(H,21,22)
• InChIKey: DFIKSVJBBTVTNL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(3-ethyl-4-methyl-1H-pyrazole-5-carbonyl)-2-(3-methylbut-2-en-1-yl)-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 8-(5-ethyl-4-methyl-2H-pyrazole-3-carbonyl)-2-(3-methylbut-2-en-1-yl)-2,8-diazaspiro[4.5]decan-3-one
• 别名: 8-[(3-ethyl-4-methyl-1H-pyrazol-5-yl)carbonyl]-2-(3-methyl-2-buten-1-yl)-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• Acid pKa: 11.712009
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6418574
• LogD (pH = 7.4): 1.6419494
• Log P: 1.6419716
• 摩尔折射率: 104.4336 cm^3
• 极化性: 38.80319 Å^3
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.66
• LOG S: -3.23
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 4