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

• ChemBase编号: 500701
• 分子式: C23H24F3N3O2
• 平均质量: 431.4507696
• 单一同位素质量: 431.18206168
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)Cc1cc(C(F)(F)F)ccc1)Cc1ccccc1)C
• Canonical SMILES: O=C1N(C)C(=O)C2(N1Cc1ccccc1)CCN(CC2)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C23H24F3N3O2/c1-27-20(30)22(29(21(27)31)16-17-6-3-2-4-7-17)10-12-28(13-11-22)15-18-8-5-9-19(14-18)23(24,25)26/h2-9,14H,10-13,15-16H2,1H3
• InChIKey: SKFMCKJOZJYJEB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-benzyl-3-methyl-8-{[3-(trifluoromethyl)phenyl]methyl}-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 1-benzyl-3-methyl-8-{[3-(trifluoromethyl)phenyl]methyl}-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 1-benzyl-3-methyl-8-[3-(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): 1.250132
• LogD (pH = 7.4): 2.9922767
• Log P: 3.5788796
• 摩尔折射率: 111.5293 cm^3
• 极化性: 41.83416 Å^3
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.48
• LOG S: -4.72
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 4