3-ethyl-1-(2-phenylethyl)-8-{[2-(prop-2-en-1-yloxy)phenyl]methyl}-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 441765
• 分子式: C27H33N3O3
• 平均质量: 447.56922
• 单一同位素质量: 447.25219193
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1c(OCC=C)cccc1)CC2)CCc1ccccc1)CC
• Canonical SMILES: C=CCOc1ccccc1CN1CCC2(CC1)N(CCc1ccccc1)C(=O)N(C2=O)CC
• InChI: InChI=1S/C27H33N3O3/c1-3-20-33-24-13-9-8-12-23(24)21-28-18-15-27(16-19-28)25(31)29(4-2)26(32)30(27)17-14-22-10-6-5-7-11-22/h3,5-13H,1,4,14-21H2,2H3
• InChIKey: GRSJZQJXQPJWQA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-ethyl-1-(2-phenylethyl)-8-{[2-(prop-2-en-1-yloxy)phenyl]methyl}-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 3-ethyl-1-(2-phenylethyl)-8-{[2-(prop-2-en-1-yloxy)phenyl]methyl}-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 8-[2-(allyloxy)benzyl]-3-ethyl-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): 1.1847504
• LogD (pH = 7.4): 2.9553192
• Log P: 3.920079
• 摩尔折射率: 130.6851 cm^3
• 极化性: 50.4666 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: 4.15
• LOG S: -4.75
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 8