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

• ChemBase编号: 848212
• 分子式: C20H32N4O2
• 平均质量: 360.49368
• 单一同位素质量: 360.25252628
• SMILES: c1(C(=O)N2CC3(CN(C(=O)CC3)CCCC)CCC2)[nH]nc(c1C)CC
• Canonical SMILES: CCCCN1CC2(CCCN(C2)C(=O)c2[nH]nc(c2C)CC)CCC1=O
• InChI: InChI=1S/C20H32N4O2/c1-4-6-11-23-13-20(10-8-17(23)25)9-7-12-24(14-20)19(26)18-15(3)16(5-2)21-22-18/h4-14H2,1-3H3,(H,21,22)
• InChIKey: SMQVVQUZZHBOGI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-butyl-8-(3-ethyl-4-methyl-1H-pyrazole-5-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-butyl-8-(5-ethyl-4-methyl-2H-pyrazole-3-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 2-butyl-8-[(3-ethyl-4-methyl-1H-pyrazol-5-yl)carbonyl]-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): 2.2049866
• LogD (pH = 7.4): 2.2050784
• Log P: 2.2051005
• 摩尔折射率: 103.636 cm^3
• 极化性: 39.047325 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: 1.71
• LOG S: -3.29
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 5