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

• ChemBase编号: 652929
• 分子式: C25H26N4O3
• 平均质量: 430.49894
• 单一同位素质量: 430.20049071
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1c(=O)[nH]c3c(c1)cccc3)CC2)Cc1ccccc1)C
• Canonical SMILES: CN1C(=O)N(C2(C1=O)CCN(CC2)Cc1cc2ccccc2[nH]c1=O)Cc1ccccc1
• InChI: InChI=1S/C25H26N4O3/c1-27-23(31)25(29(24(27)32)16-18-7-3-2-4-8-18)11-13-28(14-12-25)17-20-15-19-9-5-6-10-21(19)26-22(20)30/h2-10,15H,11-14,16-17H2,1H3,(H,26,30)
• InChIKey: JRSMVNDXIYGFJJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-benzyl-3-methyl-8-[(2-oxo-1,2-dihydroquinolin-3-yl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 1-benzyl-3-methyl-8-[(2-oxo-1H-quinolin-3-yl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 1-benzyl-3-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: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.6886681
• LogD (pH = 7.4): 1.0581062
• Log P: 2.2070568
• 摩尔折射率: 124.0927 cm^3
• 极化性: 46.645546 Å^3
• 极化表面积: 72.96 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.26
• LOG S: -4.09
• 极化表面积: 76.72 Å^2
• 可自由旋转的化学键: 4