(8S)-8-hydroxy-4-[(1S)-1-hydroxyethyl]-7,8-dihydroquinoline-2-carboxylic acid

• ChemBase编号: 2295
• 分子式: C12H13NO4
• 平均质量: 235.23592
• 单一同位素质量: 235.0844579
• SMILES: O=C(c1nc2[C@@H](O)CC=Cc2c(c1)[C@@H](O)C)O
• Canonical SMILES: C[C@@H](c1cc(nc2c1C=CC[C@@H]2O)C(=O)O)O
• InChI: InChI=1S/C12H13NO4/c1-6(14)8-5-9(12(16)17)13-11-7(8)3-2-4-10(11)15/h2-3,5-6,10,14-15H,4H2,1H3,(H,16,17)/t6-,10-/m0/s1
• InChIKey: FCGZNXGKWUHBKD-WKEGUHRASA-N

名称和登记号

名称

• IUPAC标准名: (8S)-8-hydroxy-4-[(1S)-1-hydroxyethyl]-7,8-dihydroquinoline-2-carboxylic acid
• IUPAC传统名: (8S)-8-hydroxy-4-[(1S)-1-hydroxyethyl]-7,8-dihydroquinoline-2-carboxylic acid
• 别名: 8-Hydroxy-4-(1-Hydroxyethyl)Quinoline-2-Carboxylic Acid

登记号

• PubChem SID: 46504771; 160965747
• PubChem CID: 5289243

理论计算性质

JChem

• Acid pKa: 0.99081135
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.2413957
• LogD (pH = 7.4): -2.6895409
• Log P: -0.3385279
• 摩尔折射率: 61.6872 cm^3
• 极化性: 23.199802 Å^3
• 极化表面积: 90.65 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 0.31
• LOG S: -1.9
• 溶解度: 2.99e+00 g/l

详细说明

DrugBank - DB02566

Drug information: experimental