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

• ChemBase编号: 419701
• 分子式: C18H20N4O3
• 平均质量: 340.3764
• 单一同位素质量: 340.15354052
• SMILES: N1(C(=O)NC2(C1=O)CCNCC2)Cc1c(=O)n(c2c(c1)cccc2)C
• Canonical SMILES: O=C1NC2(C(=O)N1Cc1cc3ccccc3n(c1=O)C)CCNCC2
• InChI: InChI=1S/C18H20N4O3/c1-21-14-5-3-2-4-12(14)10-13(15(21)23)11-22-16(24)18(20-17(22)25)6-8-19-9-7-18/h2-5,10,19H,6-9,11H2,1H3,(H,20,25)
• InChIKey: GVKJSDGTQBPVHQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(1-methyl-2-oxo-1,2-dihydroquinolin-3-yl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 3-[(1-methyl-2-oxoquinolin-3-yl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 3-[(1-methyl-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: 11.4056425
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.4794042
• LogD (pH = 7.4): -2.7819986
• Log P: -0.47710964
• 摩尔折射率: 92.4046 cm^3
• 极化性: 35.236034 Å^3
• 极化表面积: 81.75 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.09
• LOG S: -2.61
• 极化表面积: 83.44 Å^2
• 可自由旋转的化学键: 2