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

• ChemBase编号: 331635
• 分子式: C26H31F2N3O3
• 平均质量: 471.5394464
• 单一同位素质量: 471.23334831
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1c(ccc(c1)F)F)CC2)CC(C)C)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CN1C(=O)N(C2(C1=O)CCN(CC2)Cc1cc(F)ccc1F)CC(C)C
• InChI: InChI=1S/C26H31F2N3O3/c1-18(2)15-31-25(33)30(16-19-4-7-22(34-3)8-5-19)24(32)26(31)10-12-29(13-11-26)17-20-14-21(27)6-9-23(20)28/h4-9,14,18H,10-13,15-17H2,1-3H3
• InChIKey: GYZPOFBPQYTGPU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(2,5-difluorophenyl)methyl]-3-[(4-methoxyphenyl)methyl]-1-(2-methylpropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 8-[(2,5-difluorophenyl)methyl]-3-[(4-methoxyphenyl)methyl]-1-(2-methylpropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 8-(2,5-difluorobenzyl)-1-isobutyl-3-(4-methoxybenzyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.1677604
• LogD (pH = 7.4): 3.7666316
• Log P: 4.073067
• 摩尔折射率: 126.1958 cm^3
• 极化性: 48.217968 Å^3
• 极化表面积: 53.09 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: 4
• 质子供体: 0
• Log P: 4.26
• LOG S: -4.52
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 5