7-{[2-fluoro-4-(trifluoromethyl)phenyl]methyl}-2,7-diazaspiro[4.4]nonane-1,3-dione

• ChemBase编号: 785287
• 分子式: C15H14F4N2O2
• 平均质量: 330.2774728
• 单一同位素质量: 330.09914058
• SMILES: C12(C(=O)NC(=O)C1)CN(Cc1c(cc(C(F)(F)F)cc1)F)CC2
• Canonical SMILES: O=C1NC(=O)C2(C1)CCN(C2)Cc1ccc(cc1F)C(F)(F)F
• InChI: InChI=1S/C15H14F4N2O2/c16-11-5-10(15(17,18)19)2-1-9(11)7-21-4-3-14(8-21)6-12(22)20-13(14)23/h1-2,5H,3-4,6-8H2,(H,20,22,23)
• InChIKey: OFZOFNZIVIWBLY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-{[2-fluoro-4-(trifluoromethyl)phenyl]methyl}-2,7-diazaspiro[4.4]nonane-1,3-dione
• IUPAC传统名: 7-{[2-fluoro-4-(trifluoromethyl)phenyl]methyl}-2,7-diazaspiro[4.4]nonane-1,3-dione
• 别名: 7-[2-fluoro-4-(trifluoromethyl)benzyl]-2,7-diazaspiro[4.4]nonane-1,3-dione

理论计算性质

JChem

• Acid pKa: 9.894071
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.0070425
• LogD (pH = 7.4): 0.7521002
• Log P: 1.6367841
• 摩尔折射率: 73.9295 cm^3
• 极化性: 27.414831 Å^3
• 极化表面积: 49.41 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: 1.46
• LOG S: -3.3
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 3