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

• ChemBase编号: 594092
• 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)CCC(C)C)CCC2)[nH]nc(c1)CC
• Canonical SMILES: CCc1n[nH]c(c1)C(=O)N1CCCC2(C1)CCC(=O)N(C2)CCC(C)C
• InChI: InChI=1S/C20H32N4O2/c1-4-16-12-17(22-21-16)19(26)24-10-5-8-20(14-24)9-6-18(25)23(13-20)11-7-15(2)3/h12,15H,4-11,13-14H2,1-3H3,(H,21,22)
• InChIKey: KEPXGSGOHZBJKX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(3-ethyl-1H-pyrazole-5-carbonyl)-2-(3-methylbutyl)-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 8-(5-ethyl-2H-pyrazole-3-carbonyl)-2-(3-methylbutyl)-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 8-[(3-ethyl-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: 9.784483
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9785472
• LogD (pH = 7.4): 1.9769523
• Log P: 1.9786983
• 摩尔折射率: 103.1434 cm^3
• 极化性: 39.12299 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: 1.6
• LOG S: -3.19
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 5