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

• ChemBase编号: 427096
• 分子式: C26H31N3O3
• 平均质量: 433.54264
• 单一同位素质量: 433.23654187
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1c(OCC=C)cccc1)CC2)C)CCc1ccccc1
• Canonical SMILES: C=CCOc1ccccc1CN1CCC2(CC1)N(C)C(=O)N(C2=O)CCc1ccccc1
• InChI: InChI=1S/C26H31N3O3/c1-3-19-32-23-12-8-7-11-22(23)20-28-17-14-26(15-18-28)24(30)29(25(31)27(26)2)16-13-21-9-5-4-6-10-21/h3-12H,1,13-20H2,2H3
• InChIKey: RQSJKPYYQIHNCX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-3-(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: 1-methyl-3-(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]-1-methyl-3-(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): 0.80021113
• LogD (pH = 7.4): 2.5683844
• Log P: 3.563271
• 摩尔折射率: 125.9365 cm^3
• 极化性: 48.62354 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: 3.62
• LOG S: -4.14
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 8