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

• ChemBase编号: 461107
• 分子式: C30H35N5O2
• 平均质量: 497.6312
• 单一同位素质量: 497.27907539
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1nc3c(nc1C)cccc3)CC2)CC(C)C)C1Cc2c(C1)cccc2
• Canonical SMILES: CC(CN1C(=O)N(C(=O)C21CCN(CC2)Cc1nc2ccccc2nc1C)C1Cc2c(C1)cccc2)C
• InChI: InChI=1S/C30H35N5O2/c1-20(2)18-34-29(37)35(24-16-22-8-4-5-9-23(22)17-24)28(36)30(34)12-14-33(15-13-30)19-27-21(3)31-25-10-6-7-11-26(25)32-27/h4-11,20,24H,12-19H2,1-3H3
• InChIKey: WVDLHIHTCFBXTA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2,3-dihydro-1H-inden-2-yl)-1-(2-methylpropyl)-8-[(3-methylquinoxalin-2-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-(2-methylpropyl)-8-[(3-methylquinoxalin-2-yl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 3-(2,3-dihydro-1H-inden-2-yl)-1-isobutyl-8-[(3-methyl-2-quinoxalinyl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.7110358
• LogD (pH = 7.4): 3.4102914
• Log P: 3.8723257
• 摩尔折射率: 142.4963 cm^3
• 极化性: 56.80165 Å^3
• 极化表面积: 69.64 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: 5
• 质子供体: 0
• Log P: 3.77
• LOG S: -5.73
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 4