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

• ChemBase编号: 343302
• 分子式: C25H31N3O2
• 平均质量: 405.53254
• 单一同位素质量: 405.24162725
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)Cc1ccc(cc1)C)CCc1ccccc1)CC
• Canonical SMILES: CCN1C(=O)N(C2(C1=O)CCN(CC2)Cc1ccc(cc1)C)CCc1ccccc1
• InChI: InChI=1S/C25H31N3O2/c1-3-27-23(29)25(28(24(27)30)16-13-21-7-5-4-6-8-21)14-17-26(18-15-25)19-22-11-9-20(2)10-12-22/h4-12H,3,13-19H2,1-2H3
• InChIKey: HJTHUHSVTUXJBS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-ethyl-8-[(4-methylphenyl)methyl]-1-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 3-ethyl-8-[(4-methylphenyl)methyl]-1-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 3-ethyl-8-(4-methylbenzyl)-1-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

理论计算性质

JChem

• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.78065795
• LogD (pH = 7.4): 2.4603672
• Log P: 3.8599217
• 摩尔折射率: 120.1004 cm^3
• 极化性: 46.276295 Å^3
• 极化表面积: 43.86 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 3
• 质子供体: 0
• Log P: 3.95
• LOG S: -4.73
• 极化表面积: 43.86 Å^2