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

• ChemBase编号: 441635
• 分子式: C28H37N3O4
• 平均质量: 479.61108
• 单一同位素质量: 479.27840668
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)Cc1cc(OC)ccc1)CCc1ccc(cc1)OC)CC(C)C
• Canonical SMILES: COc1ccc(cc1)CCN1C(=O)N(C(=O)C21CCN(CC2)Cc1cccc(c1)OC)CC(C)C
• InChI: InChI=1S/C28H37N3O4/c1-21(2)19-30-26(32)28(31(27(30)33)15-12-22-8-10-24(34-3)11-9-22)13-16-29(17-14-28)20-23-6-5-7-25(18-23)35-4/h5-11,18,21H,12-17,19-20H2,1-4H3
• InChIKey: PTQWNMGWAKTJEB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(4-methoxyphenyl)ethyl]-8-[(3-methoxyphenyl)methyl]-3-(2-methylpropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 1-[2-(4-methoxyphenyl)ethyl]-8-[(3-methoxyphenyl)methyl]-3-(2-methylpropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 3-isobutyl-8-(3-methoxybenzyl)-1-[2-(4-methoxyphenyl)ethyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.0629998
• LogD (pH = 7.4): 2.818132
• Log P: 3.918653
• 摩尔折射率: 136.9812 cm^3
• 极化性: 53.22144 Å^3
• 极化表面积: 62.32 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: 5
• 质子供体: 0
• Log P: 4.22
• LOG S: -4.16
• 极化表面积: 62.32 Å^2
• 可自由旋转的化学键: 6