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

• ChemBase编号: 194946
• 分子式: C15H12BrNO4
• 平均质量: 350.16408
• 单一同位素质量: 348.99496987
• SMILES: [C@H]12C(=O)N(C[C@]31O[C@H](C2C(=O)O)C=C3)c1ccc(cc1)Br
• Canonical SMILES: OC(=O)C1[C@@H]2C=C[C@@]3([C@@H]1C(=O)N(C3)c1ccc(cc1)Br)O2
• InChI: InChI=1S/C15H12BrNO4/c16-8-1-3-9(4-2-8)17-7-15-6-5-10(21-15)11(14(19)20)12(15)13(17)18/h1-6,10-12H,7H2,(H,19,20)/t10-,11?,12+,15-/m1/s1
• InChIKey: PUMJNICRYBBUFL-GSNLGQFWSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164250856
• PubChem CID: 16398448

理论计算性质

• Acid pKa: 3.2914746
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.6087024
• LogD (pH = 7.4): -1.8456525
• Log P: 1.5822401
• 摩尔折射率: 77.3519 cm^3
• 极化性: 29.839653 Å^3
• 极化表面积: 66.84 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