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

• ChemBase编号: 369994
• 分子式: C29H33N5O3
• 平均质量: 499.60402
• 单一同位素质量: 499.25833994
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1nc3c(nc1C)cccc3)CC2)CCOC)C1Cc2c(C1)cccc2
• Canonical SMILES: COCCN1C(=O)N(C(=O)C21CCN(CC2)Cc1nc2ccccc2nc1C)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C29H33N5O3/c1-20-26(31-25-10-6-5-9-24(25)30-20)19-32-13-11-29(12-14-32)27(35)34(28(36)33(29)15-16-37-2)23-17-21-7-3-4-8-22(21)18-23/h3-10,23H,11-19H2,1-2H3
• InChIKey: SVCBBYUPSQGQIL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2,3-dihydro-1H-inden-2-yl)-1-(2-methoxyethyl)-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-methoxyethyl)-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-(2-methoxyethyl)-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: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.41975805
• LogD (pH = 7.4): 2.1190133
• Log P: 2.581047
• 摩尔折射率: 139.7956 cm^3
• 极化性: 55.639458 Å^3
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.58
• LOG S: -5.11
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 5