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

• ChemBase编号: 753580
• 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)Cc1ccc(cc1)OC)CCc1ccccc1)CC
• Canonical SMILES: CCN1C(=O)N(C2(C1=O)CCN(CC2)Cc1ccc(cc1)OC)CCc1ccccc1
• InChI: InChI=1S/C25H31N3O3/c1-3-27-23(29)25(28(24(27)30)16-13-20-7-5-4-6-8-20)14-17-26(18-15-25)19-21-9-11-22(31-2)12-10-21/h4-12H,3,13-19H2,1-2H3
• InChIKey: SQOPJGZICGTZRM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-ethyl-8-[(4-methoxyphenyl)methyl]-1-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 3-ethyl-8-[(4-methoxyphenyl)methyl]-1-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 3-ethyl-8-(4-methoxybenzyl)-1-(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): 0.3363157
• LogD (pH = 7.4): 2.0920281
• Log P: 3.1888292
• 摩尔折射率: 121.5224 cm^3
• 极化性: 47.02146 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: 3.37
• LOG S: -3.9
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 5