3-ethyl-8-[(2E)-2-methyl-3-phenylprop-2-en-1-yl]-1-(3-methylbutyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 711060
• 分子式: C24H35N3O2
• 平均质量: 397.5536
• 单一同位素质量: 397.27292738
• SMILES: N1(C(=O)N(C2(C1=O)CCN(C/C(=C/c1ccccc1)/C)CC2)CCC(C)C)CC
• Canonical SMILES: CCN1C(=O)N(C2(C1=O)CCN(CC2)C/C(=C/c1ccccc1)/C)CCC(C)C
• InChI: InChI=1S/C24H35N3O2/c1-5-26-22(28)24(27(23(26)29)14-11-19(2)3)12-15-25(16-13-24)18-20(4)17-21-9-7-6-8-10-21/h6-10,17,19H,5,11-16,18H2,1-4H3/b20-17+
• InChIKey: CKGKTAVXEQWKNF-LVZFUZTISA-N

名称和登记号

名称

• IUPAC标准名: 3-ethyl-8-[(2E)-2-methyl-3-phenylprop-2-en-1-yl]-1-(3-methylbutyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 3-ethyl-8-[(2E)-2-methyl-3-phenylprop-2-en-1-yl]-1-(3-methylbutyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 3-ethyl-1-(3-methylbutyl)-8-[(2E)-2-methyl-3-phenyl-2-propen-1-yl]-1,3,8-triazaspiro[4.5]decane-2,4-dione

理论计算性质

JChem

• LogD (pH = 7.4): 2.5105133
• Log P: 3.7975612
• 摩尔折射率: 118.7144 cm^3
• 极化性: 45.801144 Å^3
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.7957351

Provided by Chembridge

• Log P: 4.16
• LOG S: -4.75
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 3
• 质子供体: 0