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

• ChemBase编号: 321826
• 分子式: C25H28F3N3O3
• 平均质量: 475.5033296
• 单一同位素质量: 475.20827643
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)Cc1ccc(OC(F)(F)F)cc1)CCc1ccccc1)CC
• Canonical SMILES: CCN1C(=O)N(C2(C1=O)CCN(CC2)Cc1ccc(cc1)OC(F)(F)F)CCc1ccccc1
• InChI: InChI=1S/C25H28F3N3O3/c1-2-30-22(32)24(31(23(30)33)15-12-19-6-4-3-5-7-19)13-16-29(17-14-24)18-20-8-10-21(11-9-20)34-25(26,27)28/h3-11H,2,12-18H2,1H3
• InChIKey: PCBCISMNNRWCEF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.9809394
• LogD (pH = 7.4): 3.745314
• Log P: 4.7776117
• 摩尔折射率: 118.1295 cm^3
• 极化性: 46.23169 Å^3
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.48
• LOG S: -5.31
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 6