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

• ChemBase编号: 542082
• 分子式: C19H27F3N4O2
• 平均质量: 400.4384896
• 单一同位素质量: 400.20861078
• SMILES: c1(cc(n[nH]1)C(F)(F)F)C(=O)N1CC2(CN(C(=O)CC2)CCC(C)C)CCC1
• Canonical SMILES: CC(CCN1CC2(CCCN(C2)C(=O)c2[nH]nc(c2)C(F)(F)F)CCC1=O)C
• InChI: InChI=1S/C19H27F3N4O2/c1-13(2)5-9-25-11-18(7-4-16(25)27)6-3-8-26(12-18)17(28)14-10-15(24-23-14)19(20,21)22/h10,13H,3-9,11-12H2,1-2H3,(H,23,24)
• InChIKey: KYUAWVDAYNVJLN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-methylbutyl)-8-[3-(trifluoromethyl)-1H-pyrazole-5-carbonyl]-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-(3-methylbutyl)-8-[5-(trifluoromethyl)-2H-pyrazole-3-carbonyl]-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 2-(3-methylbutyl)-8-{[3-(trifluoromethyl)-1H-pyrazol-5-yl]carbonyl}-2,8-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 8.339039
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4098773
• LogD (pH = 7.4): 2.3644092
• Log P: 2.410491
• 摩尔折射率: 99.5267 cm^3
• 极化性: 36.71007 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: -3.88
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 5