6-hydroxy-9,11,11-trimethyl-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraene-2,3-dione

• ChemBase编号: 196366
• 分子式: C14H13NO3
• 平均质量: 243.25792
• 单一同位素质量: 243.08954328
• SMILES: N12C(=O)C(=O)c3c1c(C(=CC2(C)C)C)cc(c3)O
• Canonical SMILES: Oc1cc2C(=CC(N3c2c(c1)C(=O)C3=O)(C)C)C
• InChI: InChI=1S/C14H13NO3/c1-7-6-14(2,3)15-11-9(7)4-8(16)5-10(11)12(17)13(15)18/h4-6,16H,1-3H3
• InChIKey: OWHKINNCJFAQPU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-hydroxy-9,11,11-trimethyl-1-azatricyclo[6.3.1.0^4,^1^2]dodeca-4(12),5,7,9-tetraene-2,3-dione
• IUPAC传统名: 6-hydroxy-9,11,11-trimethyl-1-azatricyclo[6.3.1.0^4,^1^2]dodeca-4(12),5,7,9-tetraene-2,3-dione

登记号

• PubChem SID: 164252276
• PubChem CID: 1800699

理论计算性质

• Acid pKa: 8.567738
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8693646
• LogD (pH = 7.4): 1.8413769
• Log P: 1.8697336
• 摩尔折射率: 67.784 cm^3
• 极化性: 25.289953 Å^3
• 极化表面积: 57.61 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds