2-[2,4-dioxo-1-(2-phenylethyl)-8-{[2-(trifluoromethyl)phenyl]methyl}-1,3,8-triazaspiro[4.5]decan-3-yl]acetamide

• ChemBase编号: 632705
• 分子式: C25H27F3N4O3
• 平均质量: 488.5020896
• 单一同位素质量: 488.2035254
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1c(C(F)(F)F)cccc1)CC2)CCc1ccccc1)CC(=O)N
• Canonical SMILES: NC(=O)CN1C(=O)N(C2(C1=O)CCN(CC2)Cc1ccccc1C(F)(F)F)CCc1ccccc1
• InChI: InChI=1S/C25H27F3N4O3/c26-25(27,28)20-9-5-4-8-19(20)16-30-14-11-24(12-15-30)22(34)31(17-21(29)33)23(35)32(24)13-10-18-6-2-1-3-7-18/h1-9H,10-17H2,(H2,29,33)
• InChIKey: OGPFWMSJLROGMJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2,4-dioxo-1-(2-phenylethyl)-8-{[2-(trifluoromethyl)phenyl]methyl}-1,3,8-triazaspiro[4.5]decan-3-yl]acetamide
• IUPAC传统名: 2-[2,4-dioxo-1-(2-phenylethyl)-8-{[2-(trifluoromethyl)phenyl]methyl}-1,3,8-triazaspiro[4.5]decan-3-yl]acetamide
• 别名: 2-{2,4-dioxo-1-(2-phenylethyl)-8-[2-(trifluoromethyl)benzyl]-1,3,8-triazaspiro[4.5]dec-3-yl}acetamide

理论计算性质

JChem

• Acid pKa: 15.738424
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.086200975
• LogD (pH = 7.4): 1.8485862
• Log P: 2.5385816
• 摩尔折射率: 124.1911 cm^3
• 极化性: 46.782738 Å^3
• 极化表面积: 86.95 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: 1
• Log P: 3.13
• LOG S: -3.9
• 极化表面积: 86.95 Å^2
• 可自由旋转的化学键: 7