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

• ChemBase编号: 841651
• 分子式: C20H24N4O3
• 平均质量: 368.42956
• 单一同位素质量: 368.18484065
• SMILES: N1C(=O)N(C2(C1=O)CCN(Cc1c(nc3c(c1)cccc3)OC)CC2)CC
• Canonical SMILES: CCN1C(=O)NC(=O)C21CCN(CC2)Cc1cc2ccccc2nc1OC
• InChI: InChI=1S/C20H24N4O3/c1-3-24-19(26)22-18(25)20(24)8-10-23(11-9-20)13-15-12-14-6-4-5-7-16(14)21-17(15)27-2/h4-7,12H,3,8-11,13H2,1-2H3,(H,22,25,26)
• InChIKey: AFHZOINIEDASQE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-8-[(2-methoxyquinolin-3-yl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 1-ethyl-8-[(2-methoxyquinolin-3-yl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 1-ethyl-8-[(2-methoxy-3-quinolinyl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione

理论计算性质

JChem

• Acid pKa: 10.463622
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.9391378
• LogD (pH = 7.4): 0.8336328
• Log P: 1.7041309
• 摩尔折射率: 101.4929 cm^3
• 极化性: 40.357334 Å^3
• 极化表面积: 74.77 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: 5
• 质子供体: 1
• Log P: 2.05
• LOG S: -3.64
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 4