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

• ChemBase编号: 672361
• 分子式: C27H35N3O3
• 平均质量: 449.5851
• 单一同位素质量: 449.267842
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)CCc1ccccc1)CCc1ccc(cc1)OC)C(C)C
• Canonical SMILES: COc1ccc(cc1)CCN1C(=O)N(C(=O)C21CCN(CC2)CCc1ccccc1)C(C)C
• InChI: InChI=1S/C27H35N3O3/c1-21(2)30-25(31)27(15-19-28(20-16-27)17-13-22-7-5-4-6-8-22)29(26(30)32)18-14-23-9-11-24(33-3)12-10-23/h4-12,21H,13-20H2,1-3H3
• InChIKey: ZTLWQQAPPUGPOV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(4-methoxyphenyl)ethyl]-8-(2-phenylethyl)-3-(propan-2-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 3-isopropyl-1-[2-(4-methoxyphenyl)ethyl]-8-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 3-isopropyl-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): 0.64052814
• LogD (pH = 7.4): 2.1778867
• Log P: 3.8940654
• 摩尔折射率: 130.6962 cm^3
• 极化性: 50.63183 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: 3.82
• LOG S: -4.88
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 6