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

• ChemBase编号: 655083
• 分子式: C21H29F2N3O2
• 平均质量: 393.4706664
• 单一同位素质量: 393.22278362
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1c(ccc(c1)F)F)CC2)CCC(C)C)CC
• Canonical SMILES: CCN1C(=O)N(C2(C1=O)CCN(CC2)Cc1cc(F)ccc1F)CCC(C)C
• InChI: InChI=1S/C21H29F2N3O2/c1-4-25-19(27)21(26(20(25)28)10-7-15(2)3)8-11-24(12-9-21)14-16-13-17(22)5-6-18(16)23/h5-6,13,15H,4,7-12,14H2,1-3H3
• InChIKey: MMVUAJDURIEETO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(2,5-difluorophenyl)methyl]-3-ethyl-1-(3-methylbutyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 8-[(2,5-difluorophenyl)methyl]-3-ethyl-1-(3-methylbutyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 8-(2,5-difluorobenzyl)-3-ethyl-1-(3-methylbutyl)-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): 1.3243811
• LogD (pH = 7.4): 2.9232526
• Log P: 3.229688
• 摩尔折射率: 104.5466 cm^3
• 极化性: 39.80973 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: 3.63
• LOG S: -4.29
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 4