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

• ChemBase编号: 445269
• 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(C(F)(F)F)cc1)Cc1ccccc1)CCOC
• Canonical SMILES: COCCN1C(=O)N(C2(C1=O)CCN(CC2)Cc1ccc(cc1)C(F)(F)F)Cc1ccccc1
• InChI: InChI=1S/C25H28F3N3O3/c1-34-16-15-30-22(32)24(31(23(30)33)18-19-5-3-2-4-6-19)11-13-29(14-12-24)17-20-7-9-21(10-8-20)25(26,27)28/h2-10H,11-18H2,1H3
• InChIKey: KUMSLGXGMOWDCC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-benzyl-3-(2-methoxyethyl)-8-{[4-(trifluoromethyl)phenyl]methyl}-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 1-benzyl-3-(2-methoxyethyl)-8-{[4-(trifluoromethyl)phenyl]methyl}-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 1-benzyl-3-(2-methoxyethyl)-8-[4-(trifluoromethyl)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): 0.6231676
• LogD (pH = 7.4): 2.3668303
• Log P: 3.5319042
• 摩尔折射率: 122.5728 cm^3
• 极化性: 46.227028 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: 3.71
• LOG S: -4.57
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 6