butyl (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: 194864
• 分子式: C19H20BrNO4
• 平均质量: 406.2704
• 单一同位素质量: 405.05757013
• SMILES: [C@H]12C(=O)N(C[C@]31O[C@H](C2C(=O)OCCCC)C=C3)c1ccc(cc1)Br
• Canonical SMILES: CCCCOC(=O)C1[C@@H]2C=C[C@@]3([C@@H]1C(=O)N(C3)c1ccc(cc1)Br)O2
• InChI: InChI=1S/C19H20BrNO4/c1-2-3-10-24-18(23)15-14-8-9-19(25-14)11-21(17(22)16(15)19)13-6-4-12(20)5-7-13/h4-9,14-16H,2-3,10-11H2,1H3/t14-,15?,16+,19-/m1/s1
• InChIKey: RCQLXQWILYUYGW-QBKPQXPVSA-N

名称和登记号

名称

• IUPAC标准名: butyl (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: butyl (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: 164250774
• PubChem CID: 16398430

理论计算性质

• Acid pKa: 12.791711
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.0520332
• LogD (pH = 7.4): 3.0520315
• Log P: 3.0520332
• 摩尔折射率: 95.9946 cm^3
• 极化性: 37.336746 Å^3
• 极化表面积: 55.84 Å^2
• 可自由旋转的化学键: 6
• 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