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

• ChemBase编号: 325542
• 分子式: C23H32F3N3O2
• 平均质量: 439.5142896
• 单一同位素质量: 439.24466194
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)Cc1ccc(C(F)(F)F)cc1)CCC(C)C)C(C)C
• Canonical SMILES: CC(N1C(=O)N(C2(C1=O)CCN(CC2)Cc1ccc(cc1)C(F)(F)F)CCC(C)C)C
• InChI: InChI=1S/C23H32F3N3O2/c1-16(2)9-12-28-21(31)29(17(3)4)20(30)22(28)10-13-27(14-11-22)15-18-5-7-19(8-6-18)23(24,25)26/h5-8,16-17H,9-15H2,1-4H3
• InChIKey: FBEFWBDPCCJUEW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-methylbutyl)-3-(propan-2-yl)-8-{[4-(trifluoromethyl)phenyl]methyl}-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 3-isopropyl-1-(3-methylbutyl)-8-{[4-(trifluoromethyl)phenyl]methyl}-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 3-isopropyl-1-(3-methylbutyl)-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: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.3415184
• LogD (pH = 7.4): 3.0879533
• Log P: 4.2387075
• 摩尔折射率: 114.5063 cm^3
• 极化性: 43.29745 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

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.53
• LOG S: -5.34
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 4