9-methyl-9-azabicyclo[3.3.1]nonan-3-one

• ChemBase编号: 8574
• 分子式: C9H15NO
• 平均质量: 153.2215
• 单一同位素质量: 153.11536411
• SMILES: N1(C2CC(=O)CC1CCC2)C
• Canonical SMILES: O=C1CC2CCCC(C1)N2C
• InChI: InChI=1S/C9H15NO/c1-10-7-3-2-4-8(10)6-9(11)5-7/h7-8H,2-6H2,1H3
• InChIKey: RHWSKVCZXBAWLZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-methyl-9-azabicyclo[3.3.1]nonan-3-one
• IUPAC传统名: pseudopelletierine
• 别名: pseudo-Pelletierine; Pseudopunicine; Granatonine; Pseudopelletrierin; Granatan-3-one; Pseudopelletierin; psi-Pelletierine; 9-Methyl-3-granatanone; Pseudopelletierine; 9-Methyl-9-azabicyclo[3.3.1]nonan-3-one; 9-Methyl-3-granataninone; NSC 116056

登记号

• CAS号: 552-70-5
• MDL号: MFCD00078161
• PubChem SID: 160971881
• PubChem CID: 11096
• 维基百科标题: Pseudopelletierine

理论计算性质

• Acid pKa: 18.05042
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -1.8831013
• LogD (pH = 7.4): -0.17808506
• Log P: 1.143033
• 摩尔折射率: 43.9459 cm^3
• 极化性: 17.446566 Å^3
• 极化表面积: 20.31 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Methanol; Water
• 外观: Colorless (yellows on exposure); Tan Solid
• 熔点: 50-57°C; 54°C; 63-65°C
• 沸点: Sublimes at 40 °C (0.3 mmHg)

安全信息

• 保存条件: Refrigerator
• TSCA收录: false

产品相关信息

• 纯度: 98%

详细说明

Toronto Research Chemicals - P839600

It was found in the root bark of Punica granatum L., Punicaceae. Used as a enzyme substrate.

参考文献

• Hunt, R., et al.: J. Pharm. Pharmacol., 22, 29S (1970)
• Hashimoto, T., et al.: Plant Physiol., 100, 836 (1970)
• Boswell, H., et al.: Phytochemistry, 52, 855 (1970)