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

• ChemBase编号: 650529
• 分子式: C28H33N5O3
• 平均质量: 487.59332
• 单一同位素质量: 487.25833994
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1nc3c(nc1C)cccc3)CC2)CCCOC)Cc1ccccc1
• Canonical SMILES: COCCCN1C(=O)N(C(=O)C21CCN(CC2)Cc1nc2ccccc2nc1C)Cc1ccccc1
• InChI: InChI=1S/C28H33N5O3/c1-21-25(30-24-12-7-6-11-23(24)29-21)20-31-16-13-28(14-17-31)26(34)32(19-22-9-4-3-5-10-22)27(35)33(28)15-8-18-36-2/h3-7,9-12H,8,13-20H2,1-2H3
• InChIKey: ZRPMTFYUUSHEBZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-benzyl-1-(3-methoxypropyl)-8-[(3-methylquinoxalin-2-yl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 3-benzyl-1-(3-methoxypropyl)-8-[(3-methylquinoxalin-2-yl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 3-benzyl-1-(3-methoxypropyl)-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): 0.09139998
• LogD (pH = 7.4): 1.7906556
• Log P: 2.25269
• 摩尔折射率: 136.9262 cm^3
• 极化性: 54.52821 Å^3
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.55
• LOG S: -4.17
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 7