3-[(4-methoxyphenyl)methyl]-1-methyl-8-[(2-oxo-1,2-dihydroquinolin-3-yl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 461741
• 分子式: C26H28N4O4
• 平均质量: 460.52492
• 单一同位素质量: 460.2110554
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1c(=O)[nH]c3c(c1)cccc3)CC2)C)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CN1C(=O)N(C2(C1=O)CCN(CC2)Cc1cc2ccccc2[nH]c1=O)C
• InChI: InChI=1S/C26H28N4O4/c1-28-25(33)30(16-18-7-9-21(34-2)10-8-18)24(32)26(28)11-13-29(14-12-26)17-20-15-19-5-3-4-6-22(19)27-23(20)31/h3-10,15H,11-14,16-17H2,1-2H3,(H,27,31)
• InChIKey: BMDBKGIJZUYONY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(4-methoxyphenyl)methyl]-1-methyl-8-[(2-oxo-1,2-dihydroquinolin-3-yl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 3-[(4-methoxyphenyl)methyl]-1-methyl-8-[(2-oxo-1H-quinolin-3-yl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 3-(4-methoxybenzyl)-1-methyl-8-[(2-oxo-1,2-dihydro-3-quinolinyl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione

理论计算性质

JChem

• Acid pKa: 13.555733
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.8593598
• LogD (pH = 7.4): 0.88430023
• Log P: 2.0493855
• 摩尔折射率: 130.5559 cm^3
• 极化性: 49.16929 Å^3
• 极化表面积: 82.19 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: 1
• Log P: 1.18
• LOG S: -4.26
• 极化表面积: 85.95 Å^2
• 可自由旋转的化学键: 4