3-ethyl-1-(3-methylbutyl)-8-{[4-(trifluoromethoxy)phenyl]methyl}-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 569640
• 分子式: C22H30F3N3O3
• 平均质量: 441.4871096
• 单一同位素质量: 441.2239265
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)Cc1ccc(OC(F)(F)F)cc1)CCC(C)C)CC
• Canonical SMILES: CCN1C(=O)N(C2(C1=O)CCN(CC2)Cc1ccc(cc1)OC(F)(F)F)CCC(C)C
• InChI: InChI=1S/C22H30F3N3O3/c1-4-27-19(29)21(28(20(27)30)12-9-16(2)3)10-13-26(14-11-21)15-17-5-7-18(8-6-17)31-22(23,24)25/h5-8,16H,4,9-15H2,1-3H3
• InChIKey: JSSKDQICJKMOBT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-ethyl-1-(3-methylbutyl)-8-{[4-(trifluoromethoxy)phenyl]methyl}-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 3-ethyl-1-(3-methylbutyl)-8-{[4-(trifluoromethoxy)phenyl]methyl}-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 3-ethyl-1-(3-methylbutyl)-8-[4-(trifluoromethoxy)benzyl]-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): 1.5787231
• LogD (pH = 7.4): 3.3430974
• Log P: 4.375396
• 摩尔折射率: 107.1841 cm^3
• 极化性: 42.219517 Å^3
• 极化表面积: 53.09 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: 0
• Log P: 4.37
• LOG S: -4.81
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 5