1-ethyl-3-methyl-8-{[2-(trifluoromethyl)phenyl]methyl}-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 564268
• 分子式: C18H22F3N3O2
• 平均质量: 369.3813896
• 单一同位素质量: 369.16641162
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1c(C(F)(F)F)cccc1)CC2)CC)C
• Canonical SMILES: CCN1C(=O)N(C(=O)C21CCN(CC2)Cc1ccccc1C(F)(F)F)C
• InChI: InChI=1S/C18H22F3N3O2/c1-3-24-16(26)22(2)15(25)17(24)8-10-23(11-9-17)12-13-6-4-5-7-14(13)18(19,20)21/h4-7H,3,8-12H2,1-2H3
• InChIKey: IKFRTTJFAUANHX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-3-methyl-8-{[2-(trifluoromethyl)phenyl]methyl}-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 1-ethyl-3-methyl-8-{[2-(trifluoromethyl)phenyl]methyl}-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 1-ethyl-3-methyl-8-[2-(trifluoromethyl)benzyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.24116656
• LogD (pH = 7.4): 1.5212188
• Log P: 2.2112145
• 摩尔折射率: 91.6653 cm^3
• 极化性: 34.184547 Å^3
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.24
• LOG S: -3.19
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 2