2-methyl-8-[3-(trifluoromethyl)-1H-pyrazole-5-carbonyl]-2,8-diazaspiro[4.5]decane

• ChemBase编号: 551095
• 分子式: C14H19F3N4O
• 平均质量: 316.3220696
• 单一同位素质量: 316.15109591
• SMILES: c1(cc(n[nH]1)C(F)(F)F)C(=O)N1CCC2(CN(CC2)C)CC1
• Canonical SMILES: CN1CCC2(C1)CCN(CC2)C(=O)c1[nH]nc(c1)C(F)(F)F
• InChI: InChI=1S/C14H19F3N4O/c1-20-5-2-13(9-20)3-6-21(7-4-13)12(22)10-8-11(19-18-10)14(15,16)17/h8H,2-7,9H2,1H3,(H,18,19)
• InChIKey: CARHCSHZRRMGAE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-8-[3-(trifluoromethyl)-1H-pyrazole-5-carbonyl]-2,8-diazaspiro[4.5]decane
• IUPAC传统名: 2-methyl-8-[5-(trifluoromethyl)-2H-pyrazole-3-carbonyl]-2,8-diazaspiro[4.5]decane
• 别名: 2-methyl-8-{[3-(trifluoromethyl)-1H-pyrazol-5-yl]carbonyl}-2,8-diazaspiro[4.5]decane

理论计算性质

JChem

• Acid pKa: 8.308345
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.2091088
• LogD (pH = 7.4): -0.8990991
• Log P: -0.09550511
• 摩尔折射率: 77.032 cm^3
• 极化性: 27.842873 Å^3
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.03
• LOG S: -2.39
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 1