1-[2-(4-methoxyphenyl)ethyl]-8-[(2-methylphenyl)methyl]-3-(2-methylpropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 345565
• 分子式: C28H37N3O3
• 平均质量: 463.61168
• 单一同位素质量: 463.28349206
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1c(C)cccc1)CC2)CCc1ccc(cc1)OC)CC(C)C
• Canonical SMILES: COc1ccc(cc1)CCN1C(=O)N(C(=O)C21CCN(CC2)Cc1ccccc1C)CC(C)C
• InChI: InChI=1S/C28H37N3O3/c1-21(2)19-30-26(32)28(14-17-29(18-15-28)20-24-8-6-5-7-22(24)3)31(27(30)33)16-13-23-9-11-25(34-4)12-10-23/h5-12,21H,13-20H2,1-4H3
• InChIKey: JSAVXFBKWVCVHE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(4-methoxyphenyl)ethyl]-8-[(2-methylphenyl)methyl]-3-(2-methylpropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 1-[2-(4-methoxyphenyl)ethyl]-8-[(2-methylphenyl)methyl]-3-(2-methylpropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 3-isobutyl-1-[2-(4-methoxyphenyl)ethyl]-8-(2-methylbenzyl)-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): 1.3700829
• LogD (pH = 7.4): 2.9452384
• Log P: 4.5897455
• 摩尔折射率: 135.5592 cm^3
• 极化性: 52.471905 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: 4.75
• LOG S: -4.75
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 6