3-(2,3-dihydro-1H-inden-2-yl)-1-ethyl-8-[(2-oxo-1,2-dihydroquinolin-3-yl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 753274
• 分子式: C28H30N4O3
• 平均质量: 470.5628
• 单一同位素质量: 470.23179084
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1c(=O)[nH]c3c(c1)cccc3)CC2)CC)C1Cc2c(C1)cccc2
• Canonical SMILES: CCN1C(=O)N(C(=O)C21CCN(CC2)Cc1cc2ccccc2[nH]c1=O)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C28H30N4O3/c1-2-31-27(35)32(23-16-19-7-3-4-8-20(19)17-23)26(34)28(31)11-13-30(14-12-28)18-22-15-21-9-5-6-10-24(21)29-25(22)33/h3-10,15,23H,2,11-14,16-18H2,1H3,(H,29,33)
• InChIKey: VHAXICWUDYVNEN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2,3-dihydro-1H-inden-2-yl)-1-ethyl-8-[(2-oxo-1,2-dihydroquinolin-3-yl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 3-(2,3-dihydro-1H-inden-2-yl)-1-ethyl-8-[(2-oxo-1H-quinolin-3-yl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 3-(2,3-dihydro-1H-inden-2-yl)-1-ethyl-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): 0.06756364
• LogD (pH = 7.4): 1.8168356
• Log P: 2.9521816
• 摩尔折射率: 136.5761 cm^3
• 极化性: 51.440044 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: 1.92
• LOG S: -5.59
• 极化表面积: 76.72 Å^2
• 可自由旋转的化学键: 3