8-[(2,6-difluorophenyl)methyl]-3-[(4-methoxyphenyl)methyl]-1-(3-methoxypropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 484576
• 分子式: C26H31F2N3O4
• 平均质量: 487.5388464
• 单一同位素质量: 487.22826293
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1c(F)cccc1F)CC2)CCCOC)Cc1ccc(cc1)OC
• Canonical SMILES: COCCCN1C(=O)N(C(=O)C21CCN(CC2)Cc1c(F)cccc1F)Cc1ccc(cc1)OC
• InChI: InChI=1S/C26H31F2N3O4/c1-34-16-4-13-31-25(33)30(17-19-7-9-20(35-2)10-8-19)24(32)26(31)11-14-29(15-12-26)18-21-22(27)5-3-6-23(21)28/h3,5-10H,4,11-18H2,1-2H3
• InChIKey: PEVHENXSKLVRQG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(2,6-difluorophenyl)methyl]-3-[(4-methoxyphenyl)methyl]-1-(3-methoxypropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 8-[(2,6-difluorophenyl)methyl]-3-[(4-methoxyphenyl)methyl]-1-(3-methoxypropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 8-(2,6-difluorobenzyl)-3-(4-methoxybenzyl)-1-(3-methoxypropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.0814252
• LogD (pH = 7.4): 2.6049182
• Log P: 2.841748
• 摩尔折射率: 128.3605 cm^3
• 极化性: 48.943966 Å^3
• 极化表面积: 62.32 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.17
• LOG S: -3.89
• 极化表面积: 62.32 Å^2
• 可自由旋转的化学键: 7