propyl (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: 194656
• 分子式: C18H18BrNO4
• 平均质量: 392.24382
• 单一同位素质量: 391.04192006
• SMILES: [C@H]12C(=O)N(C[C@]31O[C@H](C2C(=O)OCCC)C=C3)c1ccc(cc1)Br
• Canonical SMILES: CCCOC(=O)C1[C@@H]2C=C[C@@]3([C@@H]1C(=O)N(C3)c1ccc(cc1)Br)O2
• InChI: InChI=1S/C18H18BrNO4/c1-2-9-23-17(22)14-13-7-8-18(24-13)10-20(16(21)15(14)18)12-5-3-11(19)4-6-12/h3-8,13-15H,2,9-10H2,1H3/t13-,14?,15+,18-/m1/s1
• InChIKey: FHCUTHSQKVXCFP-NYELBAIQSA-N

名称和登记号

名称

• IUPAC标准名: propyl (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: propyl (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: 164250566
• PubChem CID: 16398357

理论计算性质

• Acid pKa: 12.791711
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.6074646
• LogD (pH = 7.4): 2.6074626
• Log P: 2.6074646
• 摩尔折射率: 91.3936 cm^3
• 极化性: 35.516567 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