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

• ChemBase编号: 769861
• 分子式: C24H26F3N3O2
• 平均质量: 445.4773496
• 单一同位素质量: 445.19771175
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1c(C(F)(F)F)cccc1)CC2)C)CCc1ccccc1
• Canonical SMILES: O=C1N(CCc2ccccc2)C(=O)C2(N1C)CCN(CC2)Cc1ccccc1C(F)(F)F
• InChI: InChI=1S/C24H26F3N3O2/c1-28-22(32)30(14-11-18-7-3-2-4-8-18)21(31)23(28)12-15-29(16-13-23)17-19-9-5-6-10-20(19)24(25,26)27/h2-10H,11-17H2,1H3
• InChIKey: IAHYOYHEOZAMMV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-3-(2-phenylethyl)-8-{[2-(trifluoromethyl)phenyl]methyl}-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 1-methyl-3-(2-phenylethyl)-8-{[2-(trifluoromethyl)phenyl]methyl}-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 1-methyl-3-(2-phenylethyl)-8-[2-(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): 1.4004505
• LogD (pH = 7.4): 3.1645958
• Log P: 3.8675408
• 摩尔折射率: 116.2843 cm^3
• 极化性: 43.663666 Å^3
• 极化表面积: 43.86 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: 3
• 质子供体: 0
• Log P: 3.81
• LOG S: -5.3
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 5