8-(3-ethyl-4-methyl-1H-pyrazole-5-carbonyl)-2-(3-methylbutyl)-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 581062
• 分子式: C21H34N4O2
• 平均质量: 374.52026
• 单一同位素质量: 374.26817635
• SMILES: c1(C(=O)N2CC3(CN(C(=O)CC3)CCC(C)C)CCC2)[nH]nc(c1C)CC
• Canonical SMILES: CCc1n[nH]c(c1C)C(=O)N1CCCC2(C1)CCC(=O)N(C2)CCC(C)C
• InChI: InChI=1S/C21H34N4O2/c1-5-17-16(4)19(23-22-17)20(27)25-11-6-9-21(14-25)10-7-18(26)24(13-21)12-8-15(2)3/h15H,5-14H2,1-4H3,(H,22,23)
• InChIKey: IMMHJRHZEYQYBO-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-methylbutyl)-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 8-(5-ethyl-4-methyl-2H-pyrazole-3-carbonyl)-2-(3-methylbutyl)-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 8-[(3-ethyl-4-methyl-1H-pyrazol-5-yl)carbonyl]-2-(3-methylbutyl)-2,8-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 11.709846
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4920056
• LogD (pH = 7.4): 2.4920974
• Log P: 2.4921198
• 摩尔折射率: 108.1846 cm^3
• 极化性: 40.8854 Å^3
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.06
• LOG S: -3.69
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 5