8-[(2,5-difluorophenyl)methyl]-3-(2-methylpropyl)-1-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 334682
• 分子式: C26H31F2N3O2
• 平均质量: 455.5400464
• 单一同位素质量: 455.23843369
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1c(ccc(c1)F)F)CC2)CCc1ccccc1)CC(C)C
• Canonical SMILES: CC(CN1C(=O)N(C2(C1=O)CCN(CC2)Cc1cc(F)ccc1F)CCc1ccccc1)C
• InChI: InChI=1S/C26H31F2N3O2/c1-19(2)17-30-24(32)26(31(25(30)33)13-10-20-6-4-3-5-7-20)11-14-29(15-12-26)18-21-16-22(27)8-9-23(21)28/h3-9,16,19H,10-15,17-18H2,1-2H3
• InChIKey: IJUAQYZTXQAYLW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(2,5-difluorophenyl)methyl]-3-(2-methylpropyl)-1-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 8-[(2,5-difluorophenyl)methyl]-3-(2-methylpropyl)-1-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 8-(2,5-difluorobenzyl)-3-isobutyl-1-(2-phenylethyl)-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): 2.6140926
• LogD (pH = 7.4): 4.212964
• Log P: 4.5193996
• 摩尔折射率: 124.4876 cm^3
• 极化性: 47.517113 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: 4.67
• LOG S: -5.66
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 6