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

• ChemBase编号: 356633
• 分子式: C18H25F3N4O2
• 平均质量: 386.4119096
• 单一同位素质量: 386.19296072
• SMILES: c1(cc(n[nH]1)C(F)(F)F)C(=O)N1CC2(CN(C(=O)CC2)CCCC)CCC1
• Canonical SMILES: CCCCN1CC2(CCCN(C2)C(=O)c2[nH]nc(c2)C(F)(F)F)CCC1=O
• InChI: InChI=1S/C18H25F3N4O2/c1-2-3-8-24-11-17(7-5-15(24)26)6-4-9-25(12-17)16(27)13-10-14(23-22-13)18(19,20)21/h10H,2-9,11-12H2,1H3,(H,22,23)
• InChIKey: YDBDVZXASXMBBM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-butyl-8-[3-(trifluoromethyl)-1H-pyrazole-5-carbonyl]-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-butyl-8-[5-(trifluoromethyl)-2H-pyrazole-3-carbonyl]-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 2-butyl-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): 2.122858
• LogD (pH = 7.4): 2.07739
• Log P: 2.123472
• 摩尔折射率: 94.9781 cm^3
• 极化性: 34.897484 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: -3.48
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 5