3-benzyl-8-[(8-methoxyquinolin-2-yl)methyl]-1-methyl-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 387977
• 分子式: C26H28N4O3
• 平均质量: 444.52552
• 单一同位素质量: 444.21614078
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)Cc1nc2c(OC)cccc2cc1)C)Cc1ccccc1
• Canonical SMILES: COc1cccc2c1nc(cc2)CN1CCC2(CC1)C(=O)N(C(=O)N2C)Cc1ccccc1
• InChI: InChI=1S/C26H28N4O3/c1-28-25(32)30(17-19-7-4-3-5-8-19)24(31)26(28)13-15-29(16-14-26)18-21-12-11-20-9-6-10-22(33-2)23(20)27-21/h3-12H,13-18H2,1-2H3
• InChIKey: FTGVSLWTDFHZOP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-benzyl-8-[(8-methoxyquinolin-2-yl)methyl]-1-methyl-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 3-benzyl-8-[(8-methoxyquinolin-2-yl)methyl]-1-methyl-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 3-benzyl-8-[(8-methoxy-2-quinolinyl)methyl]-1-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): 0.65168834
• LogD (pH = 7.4): 2.341202
• Log P: 2.7824864
• 摩尔折射率: 125.4179 cm^3
• 极化性: 49.96045 Å^3
• 极化表面积: 65.98 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: 2.78
• LOG S: -3.97
• 极化表面积: 65.98 Å^2
• 可自由旋转的化学键: 4