8-[(2-butyl-1H-imidazol-4-yl)methyl]-1-methyl-3-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 687803
• 分子式: C24H33N5O2
• 平均质量: 423.55112
• 单一同位素质量: 423.26342532
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1nc([nH]c1)CCCC)CC2)C)CCc1ccccc1
• Canonical SMILES: CCCCc1[nH]cc(n1)CN1CCC2(CC1)N(C)C(=O)N(C2=O)CCc1ccccc1
• InChI: InChI=1S/C24H33N5O2/c1-3-4-10-21-25-17-20(26-21)18-28-15-12-24(13-16-28)22(30)29(23(31)27(24)2)14-11-19-8-6-5-7-9-19/h5-9,17H,3-4,10-16,18H2,1-2H3,(H,25,26)
• InChIKey: MMYDEMVRVUUHPL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(2-butyl-1H-imidazol-4-yl)methyl]-1-methyl-3-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 8-[(2-butyl-1H-imidazol-4-yl)methyl]-1-methyl-3-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 8-[(2-butyl-1H-imidazol-4-yl)methyl]-1-methyl-3-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

理论计算性质

JChem

• Acid pKa: 13.286649
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.74844867
• LogD (pH = 7.4): 2.2949135
• Log P: 2.6654322
• 摩尔折射率: 121.0128 cm^3
• 极化性: 46.76594 Å^3
• 极化表面积: 72.54 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: 1
• Log P: 2.61
• LOG S: -5.31
• 极化表面积: 72.54 Å^2
• 可自由旋转的化学键: 6