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

• ChemBase编号: 194968
• 分子式: C16H14BrNO4
• 平均质量: 364.19066
• 单一同位素质量: 363.01061993
• SMILES: [C@H]12C(=O)N(C[C@]31O[C@H](C2C(=O)OC)C=C3)c1ccc(cc1)Br
• Canonical SMILES: COC(=O)C1[C@@H]2C=C[C@@]3([C@@H]1C(=O)N(C3)c1ccc(cc1)Br)O2
• InChI: InChI=1S/C16H14BrNO4/c1-21-15(20)12-11-6-7-16(22-11)8-18(14(19)13(12)16)10-4-2-9(17)3-5-10/h2-7,11-13H,8H2,1H3/t11-,12?,13+,16-/m1/s1
• InChIKey: GJNUEPFYEZLHPP-HCYBMXRASA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164250878
• PubChem CID: 16398458

理论计算性质

• Acid pKa: 12.791972
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.7281342
• LogD (pH = 7.4): 1.7281324
• Log P: 1.7281342
• 摩尔折射率: 82.121 cm^3
• 极化性: 31.883217 Å^3
• 极化表面积: 55.84 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