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

• ChemBase编号: 817013
• 分子式: C25H31N3O3
• 平均质量: 421.53194
• 单一同位素质量: 421.23654187
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)CCc1ccccc1)CCc1ccc(cc1)OC)C
• Canonical SMILES: COc1ccc(cc1)CCN1C(=O)N(C(=O)C21CCN(CC2)CCc1ccccc1)C
• InChI: InChI=1S/C25H31N3O3/c1-26-23(29)25(14-18-27(19-15-25)16-12-20-6-4-3-5-7-20)28(24(26)30)17-13-21-8-10-22(31-2)11-9-21/h3-11H,12-19H2,1-2H3
• InChIKey: GONNSWUDWPWJMF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(4-methoxyphenyl)ethyl]-3-methyl-8-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 1-[2-(4-methoxyphenyl)ethyl]-3-methyl-8-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 1-[2-(4-methoxyphenyl)ethyl]-3-methyl-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): -0.13285491
• LogD (pH = 7.4): 1.4045035
• Log P: 3.1206822
• 摩尔折射率: 121.5288 cm^3
• 极化性: 46.94688 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: 2.98
• LOG S: -3.99
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 6