8-(1-methyl-4-oxo-1,4-dihydroquinoline-3-carbonyl)-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

• ChemBase编号: 553379
• 分子式: C20H21N3O5
• 平均质量: 383.39784
• 单一同位素质量: 383.14812079
• SMILES: c1(c(=O)c2c(n(c1)C)cccc2)C(=O)N1CCC2(C(C(=O)O)CC(=O)N2)CC1
• Canonical SMILES: O=C1CC(C2(N1)CCN(CC2)C(=O)c1cn(C)c2c(c1=O)cccc2)C(=O)O
• InChI: InChI=1S/C20H21N3O5/c1-22-11-13(17(25)12-4-2-3-5-15(12)22)18(26)23-8-6-20(7-9-23)14(19(27)28)10-16(24)21-20/h2-5,11,14H,6-10H2,1H3,(H,21,24)(H,27,28)
• InChIKey: FAKNSOAXNOTTBJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(1-methyl-4-oxo-1,4-dihydroquinoline-3-carbonyl)-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• IUPAC传统名: 8-(1-methyl-4-oxoquinoline-3-carbonyl)-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• 别名: 8-[(1-methyl-4-oxo-1,4-dihydroquinolin-3-yl)carbonyl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.8843448
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.0482006
• LogD (pH = 7.4): -3.648839
• Log P: -0.427037
• 摩尔折射率: 100.6398 cm^3
• 极化性: 37.88858 Å^3
• 极化表面积: 107.02 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: 5
• 质子供体: 2
• Log P: -1.32
• LOG S: -2.18
• 极化表面积: 108.71 Å^2
• 可自由旋转的化学键: 2