7-{2-[2-(trifluoromethyl)phenyl]acetyl}-2,7-diazaspiro[4.4]nonane-1,3-dione

• ChemBase编号: 339136
• 分子式: C16H15F3N2O3
• 平均质量: 340.2971096
• 单一同位素质量: 340.10347701
• SMILES: C12(C(=O)NC(=O)C1)CN(C(=O)Cc1c(C(F)(F)F)cccc1)CC2
• Canonical SMILES: O=C1NC(=O)C2(C1)CCN(C2)C(=O)Cc1ccccc1C(F)(F)F
• InChI: InChI=1S/C16H15F3N2O3/c17-16(18,19)11-4-2-1-3-10(11)7-13(23)21-6-5-15(9-21)8-12(22)20-14(15)24/h1-4H,5-9H2,(H,20,22,24)
• InChIKey: ISHYQRAGGGXKOZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-{2-[2-(trifluoromethyl)phenyl]acetyl}-2,7-diazaspiro[4.4]nonane-1,3-dione
• IUPAC传统名: 7-{2-[2-(trifluoromethyl)phenyl]acetyl}-2,7-diazaspiro[4.4]nonane-1,3-dione
• 别名: 7-{[2-(trifluoromethyl)phenyl]acetyl}-2,7-diazaspiro[4.4]nonane-1,3-dione

理论计算性质

JChem

• Acid pKa: 9.360261
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.9989949
• LogD (pH = 7.4): 0.9943752
• Log P: 0.99905413
• 摩尔折射率: 78.0936 cm^3
• 极化性: 29.205423 Å^3
• 极化表面积: 66.48 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.2
• LOG S: -2.76
• 极化表面积: 66.48 Å^2
• 可自由旋转的化学键: 3