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

• ChemBase编号: 766558
• 分子式: C25H28F3N3O2
• 平均质量: 459.5039296
• 单一同位素质量: 459.21336181
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1c(C(F)(F)F)cccc1)CC2)CCc1ccccc1)CC
• Canonical SMILES: CCN1C(=O)N(C2(C1=O)CCN(CC2)Cc1ccccc1C(F)(F)F)CCc1ccccc1
• InChI: InChI=1S/C25H28F3N3O2/c1-2-30-22(32)24(31(23(30)33)15-12-19-8-4-3-5-9-19)13-16-29(17-14-24)18-20-10-6-7-11-21(20)25(26,27)28/h3-11H,2,12-18H2,1H3
• InChIKey: JCNHNXNSSQHAMI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 质子供体: 0
• Log P: 4.34
• LOG S: -5.23
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 3

JChem

• LogD (pH = 5.5): 1.7719681
• LogD (pH = 7.4): 3.5343535
• Log P: 4.224349
• 摩尔折射率: 121.0329 cm^3
• 极化性: 45.49249 Å^3
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0