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

• ChemBase编号: 447184
• 分子式: C24H35N3O3
• 平均质量: 413.553
• 单一同位素质量: 413.267842
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1c(OCC=C)cccc1)CC2)CCC(C)C)CC
• Canonical SMILES: C=CCOc1ccccc1CN1CCC2(CC1)N(CCC(C)C)C(=O)N(C2=O)CC
• InChI: InChI=1S/C24H35N3O3/c1-5-17-30-21-10-8-7-9-20(21)18-25-15-12-24(13-16-25)22(28)26(6-2)23(29)27(24)14-11-19(3)4/h5,7-10,19H,1,6,11-18H2,2-4H3
• InChIKey: CVKOWNVUEWZRLZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-ethyl-1-(3-methylbutyl)-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-(3-methylbutyl)-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-(3-methylbutyl)-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): 0.7825341
• LogD (pH = 7.4): 2.5531027
• Log P: 3.5178628
• 摩尔折射率: 119.7397 cm^3
• 极化性: 46.39333 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: 4.04
• LOG S: -4.25
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 7