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

• ChemBase编号: 601359
• 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)C(Cc1cc(C(F)(F)F)ccc1)C)C)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CN1C(=O)N(C2(C1=O)CCN(CC2)C(Cc1cccc(c1)C(F)(F)F)C)C
• InChI: InChI=1S/C26H30F3N3O3/c1-18(15-20-5-4-6-21(16-20)26(27,28)29)31-13-11-25(12-14-31)23(33)32(24(34)30(25)2)17-19-7-9-22(35-3)10-8-19/h4-10,16,18H,11-15,17H2,1-3H3
• InChIKey: RUBWIXDKQXLVRW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(4-methoxyphenyl)methyl]-1-methyl-8-{1-[3-(trifluoromethyl)phenyl]propan-2-yl}-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 3-[(4-methoxyphenyl)methyl]-1-methyl-8-{1-[3-(trifluoromethyl)phenyl]propan-2-yl}-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 3-(4-methoxybenzyl)-1-methyl-8-{1-methyl-2-[3-(trifluoromethyl)phenyl]ethyl}-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): 0.8545812
• LogD (pH = 7.4): 2.3684115
• Log P: 4.126445
• 摩尔折射率: 127.1663 cm^3
• 极化性: 47.967484 Å^3
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.85
• LOG S: -5.0
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 5