2-{1,8-diethyl-6-hydroxy-1H,3H,4H,9H-pyrano[3,4-b]indol-1-yl}acetic acid

• ChemBase编号: 170508
• 分子式: C17H21NO4
• 平均质量: 303.35294
• 单一同位素质量: 303.14705816
• SMILES: c1c(cc2c(c1CC)[nH]c1c2CCOC1(CC)CC(=O)O)O
• Canonical SMILES: CCC1(OCCc2c1[nH]c1c2cc(cc1CC)O)CC(=O)O
• InChI: InChI=1S/C17H21NO4/c1-3-10-7-11(19)8-13-12-5-6-22-17(4-2,9-14(20)21)16(12)18-15(10)13/h7-8,18-19H,3-6,9H2,1-2H3,(H,20,21)
• InChIKey: GQHWDDBALZVXBU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1,8-diethyl-6-hydroxy-1H,3H,4H,9H-pyrano[3,4-b]indol-1-yl}acetic acid
• IUPAC传统名: {1,8-diethyl-6-hydroxy-3H,4H,9H-pyrano[3,4-b]indol-1-yl}acetic acid
• 别名: 1,8-Diethyl-1,3,4,9-tetrahydro-6-hydroxypyrano[3,4-b]indole-1-acetic Acid; RAK 901; 6-Hydroxy Etodolac

登记号

• CAS号: 101901-06-8
• PubChem SID: 164226418
• PubChem CID: 14146232

理论计算性质

• Acid pKa: 4.451125
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.0553184
• LogD (pH = 7.4): 0.28915966
• Log P: 3.139961
• 摩尔折射率: 83.1382 cm^3
• 极化性: 33.017124 Å^3
• 极化表面积: 82.55 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

详细说明

Toronto Research Chemicals - H942325

6-Hydroxy Etodolac is an Etodolac (E933100) metabolite.

参考文献

• Humber, L., et al.: J. Med. Chem., 32, 2582 (1989)
• Koupai-Abyazani, M., et al.: J. Anal. Toxicol., 23, 200 (1989)