ethyl (1S,5R,7R)-3-(2-methylpropyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate

• ChemBase编号: 194951
• 分子式: C15H21NO4
• 平均质量: 279.33154
• 单一同位素质量: 279.14705816
• SMILES: [C@@H]12[C@]3(O[C@H](C2C(=O)OCC)C=C3)CN(C1=O)CC(C)C
• Canonical SMILES: CCOC(=O)C1[C@@H]2C=C[C@@]3([C@@H]1C(=O)N(C3)CC(C)C)O2
• InChI: InChI=1S/C15H21NO4/c1-4-19-14(18)11-10-5-6-15(20-10)8-16(7-9(2)3)13(17)12(11)15/h5-6,9-12H,4,7-8H2,1-3H3/t10-,11?,12+,15-/m1/s1
• InChIKey: QERANWHZFLNWOH-GSNLGQFWSA-N

名称和登记号

名称

• IUPAC标准名: ethyl (1S,5R,7R)-3-(2-methylpropyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.0^1,^5]dec-8-ene-6-carboxylate
• IUPAC传统名: ethyl (1S,5R,7R)-3-(2-methylpropyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.0^1,^5]dec-8-ene-6-carboxylate

登记号

• PubChem SID: 164250861
• PubChem CID: 16398450

理论计算性质

• Acid pKa: 16.098234
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.9025341
• LogD (pH = 7.4): 0.9025342
• Log P: 0.9025342
• 摩尔折射率: 73.2134 cm^3
• 极化性: 28.640106 Å^3
• 极化表面积: 55.84 Å^2
• 可自由旋转的化学键: 5
• 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