2-(dimethylamino)-8-{[4-(3-hydroxy-3-methylbutyl)phenyl]methyl}-1,3,8-triazaspiro[4.5]dec-1-en-4-one

• ChemBase编号: 377056
• 分子式: C21H32N4O2
• 平均质量: 372.50438
• 单一同位素质量: 372.25252628
• SMILES: C1(=NC2(C(=O)N1)CCN(CC2)Cc1ccc(CCC(O)(C)C)cc1)N(C)C
• Canonical SMILES: CN(C1=NC2(C(=O)N1)CCN(CC2)Cc1ccc(cc1)CCC(O)(C)C)C
• InChI: InChI=1S/C21H32N4O2/c1-20(2,27)10-9-16-5-7-17(8-6-16)15-25-13-11-21(12-14-25)18(26)22-19(23-21)24(3)4/h5-8,27H,9-15H2,1-4H3,(H,22,23,26)
• InChIKey: LIQMFMPZMAFHJU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-8-{[4-(3-hydroxy-3-methylbutyl)phenyl]methyl}-1,3,8-triazaspiro[4.5]dec-1-en-4-one
• IUPAC传统名: 2-(dimethylamino)-8-{[4-(3-hydroxy-3-methylbutyl)phenyl]methyl}-1,3,8-triazaspiro[4.5]dec-1-en-4-one
• 别名: 2-(dimethylamino)-8-[4-(3-hydroxy-3-methylbutyl)benzyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one

理论计算性质

JChem

• Acid pKa: 13.024936
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.6562023
• LogD (pH = 7.4): 0.39145297
• Log P: 1.8016514
• 摩尔折射率: 108.627 cm^3
• 极化性: 41.630093 Å^3
• 极化表面积: 68.17 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.7
• LOG S: -3.37
• 极化表面积: 68.17 Å^2
• 可自由旋转的化学键: 6