(1R,2R,4R,6R)-3,3,9-trimethyl-7-oxa-8-azatricyclo[4.3.0.02,4]non-8-en-6-yl acetate

• ChemBase编号: 183025
• 分子式: C12H17NO3
• 平均质量: 223.26828
• 单一同位素质量: 223.12084341
• SMILES: [C@@H]12C([C@@H]1C[C@@]1([C@H]2C(=NO1)C)OC(=O)C)(C)C
• Canonical SMILES: CC(=O)O[C@@]12ON=C([C@H]2[C@H]2[C@@H](C1)C2(C)C)C
• InChI: InChI=1S/C12H17NO3/c1-6-9-10-8(11(10,3)4)5-12(9,16-13-6)15-7(2)14/h8-10H,5H2,1-4H3/t8-,9+,10-,12-/m1/s1
• InChIKey: HMBZERLHUQKQFZ-DTHBNOIPSA-N

名称和登记号

名称

• IUPAC标准名: (1R,2R,4R,6R)-3,3,9-trimethyl-7-oxa-8-azatricyclo[4.3.0.0^2,^4]non-8-en-6-yl acetate
• IUPAC传统名: (1R,2R,4R,6R)-3,3,9-trimethyl-7-oxa-8-azatricyclo[4.3.0.0^2,^4]non-8-en-6-yl acetate

登记号

• PubChem SID: 164238935
• PubChem CID: 872589

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.7220663
• LogD (pH = 7.4): 1.7259202
• Log P: 1.7259697
• 摩尔折射率: 56.8011 cm^3
• 极化性: 22.867363 Å^3
• 极化表面积: 47.89 Å^2
• 可自由旋转的化学键: 2
• 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