2-[(1S,6R)-4-oxo-3,9-diazabicyclo[4.2.1]nonan-9-yl]quinoline-4-carboxylic acid

• ChemBase编号: 434480
• 分子式: C17H17N3O3
• 平均质量: 311.33518
• 单一同位素质量: 311.12699142
• SMILES: c1(N2[C@H]3CC(=O)NC[C@@H]2CC3)nc2c(c(c1)C(=O)O)cccc2
• Canonical SMILES: O=C1NC[C@H]2N([C@@H](C1)CC2)c1nc2ccccc2c(c1)C(=O)O
• InChI: InChI=1S/C17H17N3O3/c21-16-7-10-5-6-11(9-18-16)20(10)15-8-13(17(22)23)12-3-1-2-4-14(12)19-15/h1-4,8,10-11H,5-7,9H2,(H,18,21)(H,22,23)/t10-,11+/m1/s1
• InChIKey: SQEQICKHUUHEGI-MNOVXSKESA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1S,6R)-4-oxo-3,9-diazabicyclo[4.2.1]nonan-9-yl]quinoline-4-carboxylic acid
• IUPAC传统名: 2-[(1S,6R)-4-oxo-3,9-diazabicyclo[4.2.1]nonan-9-yl]quinoline-4-carboxylic acid
• 别名: 2-[(1S*,6R*)-4-oxo-3,9-diazabicyclo[4.2.1]non-9-yl]quinoline-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.4161897
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.75422037
• LogD (pH = 7.4): -0.97912097
• Log P: 1.7022018
• 摩尔折射率: 84.3929 cm^3
• 极化性: 33.052006 Å^3
• 极化表面积: 82.53 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: 2.3
• LOG S: -3.44
• 极化表面积: 82.53 Å^2
• 可自由旋转的化学键: 2