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

• ChemBase编号: 549041
• 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(CC2)CCc1ccccc1)CCc1ccc(cc1)OC)CC(C)C
• Canonical SMILES: COc1ccc(cc1)CCN1C(=O)N(C(=O)C21CCN(CC2)CCc1ccccc1)CC(C)C
• InChI: InChI=1S/C28H37N3O3/c1-22(2)21-30-26(32)28(15-19-29(20-16-28)17-13-23-7-5-4-6-8-23)31(27(30)33)18-14-24-9-11-25(34-3)12-10-24/h4-12,22H,13-21H2,1-3H3
• InChIKey: CWGWBDKMVRBWDK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(4-methoxyphenyl)ethyl]-3-(2-methylpropyl)-8-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 1-[2-(4-methoxyphenyl)ethyl]-3-(2-methylpropyl)-8-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 3-isobutyl-1-[2-(4-methoxyphenyl)ethyl]-8-(2-phenylethyl)-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): 1.1114483
• LogD (pH = 7.4): 2.6488068
• Log P: 4.3649855
• 摩尔折射率: 135.273 cm^3
• 极化性: 52.474743 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: 4.44
• LOG S: -4.78
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 7