2,6,6-trimethyl-4-oxo-4,5,6,7-tetrahydro-1H-indole-3-carboxylic acid

• ChemBase编号: 120042
• 分子式: C12H15NO3
• 平均质量: 221.2524
• 单一同位素质量: 221.10519335
• SMILES: c1(c2c([nH]c1C)CC(CC2=O)(C)C)C(=O)O
• Canonical SMILES: O=C1CC(C)(C)Cc2c1c(C(=O)O)c([nH]2)C
• InChI: InChI=1S/C12H15NO3/c1-6-9(11(15)16)10-7(13-6)4-12(2,3)5-8(10)14/h13H,4-5H2,1-3H3,(H,15,16)
• InChIKey: ONZHBTSNRCDSCR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,6,6-trimethyl-4-oxo-4,5,6,7-tetrahydro-1H-indole-3-carboxylic acid
• IUPAC传统名: 2,6,6-trimethyl-4-oxo-5,7-dihydro-1H-indole-3-carboxylic acid
• 别名: 2,6,6-trimethyl-4-oxo-4,5,6,7-tetrahydro-1H-indole-3-carboxylic acid

登记号

• PubChem SID: 162214395
• PubChem CID: 30033650

理论计算性质

• Acid pKa: 4.3018317
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.34648433
• LogD (pH = 7.4): -1.3923311
• Log P: 1.5693129
• 摩尔折射率: 60.5466 cm^3
• 极化性: 22.540693 Å^3
• 极化表面积: 70.16 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true