ethyl (1S,9R,13R)-9,13-dimethyl-11-oxo-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-12-carboxylate

• ChemBase编号: 215664
• 分子式: C16H19NO4
• 平均质量: 289.32636
• 单一同位素质量: 289.13140809
• SMILES: [C@]12(NC(=O)C([C@H]([C@H]2C)c2c(O1)cccc2)C(=O)OCC)C
• Canonical SMILES: CCOC(=O)C1C(=O)N[C@]2([C@@H]([C@@H]1c1ccccc1O2)C)C
• InChI: InChI=1S/C16H19NO4/c1-4-20-15(19)13-12-9(2)16(3,17-14(13)18)21-11-8-6-5-7-10(11)12/h5-9,12-13H,4H2,1-3H3,(H,17,18)/t9-,12-,13?,16-/m1/s1
• InChIKey: ZYFKMXQXXALDPP-SFSNNIAVSA-N

名称和登记号

名称

• IUPAC标准名: ethyl (1S,9R,13R)-9,13-dimethyl-11-oxo-8-oxa-10-azatricyclo[7.3.1.0^2,^7]trideca-2,4,6-triene-12-carboxylate
• IUPAC传统名: ethyl (1S,9R,13R)-9,13-dimethyl-11-oxo-8-oxa-10-azatricyclo[7.3.1.0^2,^7]trideca-2,4,6-triene-12-carboxylate

登记号

• PubChem SID: 164271574
• PubChem CID: 16406230

理论计算性质

• Acid pKa: 10.110563
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2518532
• LogD (pH = 7.4): 2.251065
• Log P: 2.01853
• 摩尔折射率: 76.0923 cm^3
• 极化性: 29.959007 Å^3
• 极化表面积: 64.63 Å^2
• 可自由旋转的化学键: 3
• 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