1-(2-methoxyethyl)-3-(2-phenylethyl)-8-{[3-(trifluoromethyl)phenyl]methyl}-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 367295
• 分子式: C26H30F3N3O3
• 平均质量: 489.5299096
• 单一同位素质量: 489.2239265
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)Cc1cc(C(F)(F)F)ccc1)CCOC)CCc1ccccc1
• Canonical SMILES: COCCN1C(=O)N(C(=O)C21CCN(CC2)Cc1cccc(c1)C(F)(F)F)CCc1ccccc1
• InChI: InChI=1S/C26H30F3N3O3/c1-35-17-16-32-24(34)31(13-10-20-6-3-2-4-7-20)23(33)25(32)11-14-30(15-12-25)19-21-8-5-9-22(18-21)26(27,28)29/h2-9,18H,10-17,19H2,1H3
• InChIKey: DQXLDYHFITYLHG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methoxyethyl)-3-(2-phenylethyl)-8-{[3-(trifluoromethyl)phenyl]methyl}-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 1-(2-methoxyethyl)-3-(2-phenylethyl)-8-{[3-(trifluoromethyl)phenyl]methyl}-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 1-(2-methoxyethyl)-3-(2-phenylethyl)-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: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.5044593
• LogD (pH = 7.4): 3.243988
• Log P: 3.8205655
• 摩尔折射率: 127.3278 cm^3
• 极化性: 48.05628 Å^3
• 极化表面积: 53.09 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: 4
• 质子供体: 0
• Log P: 4.08
• LOG S: -5.29
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 7