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

• ChemBase编号: 387632
• 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(Cc1c(=O)[nH]c3c(c1)cccc3)CC2)C)CCc1ccccc1
• Canonical SMILES: O=C1N(CCc2ccccc2)C(=O)C2(N1C)CCN(CC2)Cc1cc2ccccc2[nH]c1=O
• InChI: InChI=1S/C26H28N4O3/c1-28-25(33)30(14-11-19-7-3-2-4-8-19)24(32)26(28)12-15-29(16-13-26)18-21-17-20-9-5-6-10-22(20)27-23(21)31/h2-10,17H,11-16,18H2,1H3,(H,27,31)
• InChIKey: VFBOUQNNMYOPGL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-8-[(2-oxo-1,2-dihydroquinolin-3-yl)methyl]-3-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 1-methyl-8-[(2-oxo-1H-quinolin-3-yl)methyl]-3-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 1-methyl-8-[(2-oxo-1,2-dihydro-3-quinolinyl)methyl]-3-(2-phenylethyl)-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: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.4130274
• LogD (pH = 7.4): 1.3306326
• Log P: 2.495718
• 摩尔折射率: 128.8477 cm^3
• 极化性: 48.488514 Å^3
• 极化表面积: 72.96 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: 4
• 质子供体: 1
• Log P: 1.59
• LOG S: -4.96
• 极化表面积: 76.72 Å^2
• 可自由旋转的化学键: 5