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

• ChemBase编号: 324917
• 分子式: C20H26F3N3O3
• 平均质量: 413.4339496
• 单一同位素质量: 413.19262637
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)Cc1ccc(OC(F)(F)F)cc1)CC(C)C)C
• Canonical SMILES: CC(CN1C(=O)N(C(=O)C21CCN(CC2)Cc1ccc(cc1)OC(F)(F)F)C)C
• InChI: InChI=1S/C20H26F3N3O3/c1-14(2)12-26-18(28)24(3)17(27)19(26)8-10-25(11-9-19)13-15-4-6-16(7-5-15)29-20(21,22)23/h4-7,14H,8-13H2,1-3H3
• InChIKey: HEEQBLZODMVMFH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-1-(2-methylpropyl)-8-{[4-(trifluoromethoxy)phenyl]methyl}-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 3-methyl-1-(2-methylpropyl)-8-{[4-(trifluoromethoxy)phenyl]methyl}-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 1-isobutyl-3-methyl-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): 0.8553002
• LogD (pH = 7.4): 2.6196747
• Log P: 3.6519728
• 摩尔折射率: 97.7575 cm^3
• 极化性: 38.57878 Å^3
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.31
• LOG S: -3.7
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 4