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

• ChemBase编号: 837883
• 分子式: C18H26N4O2
• 平均质量: 330.42464
• 单一同位素质量: 330.20557609
• SMILES: c1(C(=O)N2CCC3(CN(C(=O)C3)CC=C(C)C)CC2)[nH]nc(c1)C
• Canonical SMILES: CC(=CCN1CC2(CC1=O)CCN(CC2)C(=O)c1[nH]nc(c1)C)C
• InChI: InChI=1S/C18H26N4O2/c1-13(2)4-7-22-12-18(11-16(22)23)5-8-21(9-6-18)17(24)15-10-14(3)19-20-15/h4,10H,5-9,11-12H2,1-3H3,(H,19,20)
• InChIKey: HGXSWMYUUKDEEN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.847748
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.42783022
• LogD (pH = 7.4): 0.4265039
• Log P: 0.4280143
• 摩尔折射率: 94.7655 cm^3
• 极化性: 35.20406 Å^3
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.67
• LOG S: -2.18
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 3