3-(2,3-dihydro-1H-inden-2-yl)-1-ethyl-8-{[3-(trifluoromethyl)phenyl]methyl}-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 595877
• 分子式: C26H28F3N3O2
• 平均质量: 471.5146296
• 单一同位素质量: 471.21336181
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)Cc1cc(C(F)(F)F)ccc1)CC)C1Cc2c(C1)cccc2
• Canonical SMILES: CCN1C(=O)N(C(=O)C21CCN(CC2)Cc1cccc(c1)C(F)(F)F)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C26H28F3N3O2/c1-2-31-24(34)32(22-15-19-7-3-4-8-20(19)16-22)23(33)25(31)10-12-30(13-11-25)17-18-6-5-9-21(14-18)26(27,28)29/h3-9,14,22H,2,10-13,15-17H2,1H3
• InChIKey: LRTFXZHBQDRKHH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2,3-dihydro-1H-inden-2-yl)-1-ethyl-8-{[3-(trifluoromethyl)phenyl]methyl}-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 3-(2,3-dihydro-1H-inden-2-yl)-1-ethyl-8-{[3-(trifluoromethyl)phenyl]methyl}-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 3-(2,3-dihydro-1H-inden-2-yl)-1-ethyl-8-[3-(trifluoromethyl)benzyl]-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): 2.0078971
• LogD (pH = 7.4): 3.7474263
• Log P: 4.324004
• 摩尔折射率: 124.0127 cm^3
• 极化性: 46.60586 Å^3
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.13
• LOG S: -6.38
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 3