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

• ChemBase编号: 194962
• 分子式: C15H15NO5
• 平均质量: 289.2833
• 单一同位素质量: 289.09502259
• SMILES: [C@@H]12[C@]3(O[C@H](C2C(=O)OC)C=C3)CN(C1=O)Cc1occc1
• Canonical SMILES: COC(=O)C1[C@@H]2C=C[C@@]3([C@@H]1C(=O)N(C3)Cc1ccco1)O2
• InChI: InChI=1S/C15H15NO5/c1-19-14(18)11-10-4-5-15(21-10)8-16(13(17)12(11)15)7-9-3-2-6-20-9/h2-6,10-12H,7-8H2,1H3/t10-,11?,12+,15-/m1/s1
• InChIKey: NSUAJMBIBIXWTK-GSNLGQFWSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164250872
• PubChem CID: 16398455

理论计算性质

• Acid pKa: 16.050344
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.086142816
• LogD (pH = 7.4): 0.08614282
• Log P: 0.08614282
• 摩尔折射率: 71.7241 cm^3
• 极化性: 27.793625 Å^3
• 极化表面积: 68.98 Å^2
• 可自由旋转的化学键: 4
• 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