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

• ChemBase编号: 517193
• 分子式: C28H31N5O2
• 平均质量: 469.57804
• 单一同位素质量: 469.24777526
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1nc3c(nc1C)cccc3)CC2)CC)C1Cc2c(C1)cccc2
• Canonical SMILES: CCN1C(=O)N(C(=O)C21CCN(CC2)Cc1nc2ccccc2nc1C)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C28H31N5O2/c1-3-32-27(35)33(22-16-20-8-4-5-9-21(20)17-22)26(34)28(32)12-14-31(15-13-28)18-25-19(2)29-23-10-6-7-11-24(23)30-25/h4-11,22H,3,12-18H2,1-2H3
• InChIKey: ABWIVPWXBSXSFT-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-[(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-ethyl-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-ethyl-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): 0.82354033
• LogD (pH = 7.4): 2.5227962
• Log P: 2.9848306
• 摩尔折射率: 133.5007 cm^3
• 极化性: 53.113327 Å^3
• 极化表面积: 69.64 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: 5
• 质子供体: 0
• Log P: 2.84
• LOG S: -5.35
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 3