3-methyl-1-(2-methylpropyl)-8-[(2-oxo-1,2-dihydroquinolin-3-yl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 381458
• 分子式: C22H28N4O3
• 平均质量: 396.48272
• 单一同位素质量: 396.21614078
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1c(=O)[nH]c3c(c1)cccc3)CC2)CC(C)C)C
• Canonical SMILES: CC(CN1C(=O)N(C(=O)C21CCN(CC2)Cc1cc2ccccc2[nH]c1=O)C)C
• InChI: InChI=1S/C22H28N4O3/c1-15(2)13-26-21(29)24(3)20(28)22(26)8-10-25(11-9-22)14-17-12-16-6-4-5-7-18(16)23-19(17)27/h4-7,12,15H,8-11,13-14H2,1-3H3,(H,23,27)
• InChIKey: NTJBOYPIVSKBHW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-1-(2-methylpropyl)-8-[(2-oxo-1,2-dihydroquinolin-3-yl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 3-methyl-1-(2-methylpropyl)-8-[(2-oxo-1H-quinolin-3-yl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 1-isobutyl-3-methyl-8-[(2-oxo-1,2-dihydro-3-quinolinyl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione

理论计算性质

JChem

• Acid pKa: 13.555732
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.157731
• LogD (pH = 7.4): 0.591541
• Log P: 1.7268869
• 摩尔折射率: 113.2243 cm^3
• 极化性: 42.58558 Å^3
• 极化表面积: 72.96 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.95
• LOG S: -3.52
• 极化表面积: 76.72 Å^2
• 可自由旋转的化学键: 3