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

• ChemBase编号: 194284
• 分子式: C18H18BrNO4
• 平均质量: 392.24382
• 单一同位素质量: 391.04192006
• SMILES: C12C(=O)N(C[C@]31O[C@H](C2C(=O)OC(C)C)C=C3)c1c(Br)cccc1
• Canonical SMILES: CC(OC(=O)C1[C@@H]2C=C[C@@]3(C1C(=O)N(C3)c1ccccc1Br)O2)C
• InChI: InChI=1S/C18H18BrNO4/c1-10(2)23-17(22)14-13-7-8-18(24-13)9-20(16(21)15(14)18)12-6-4-3-5-11(12)19/h3-8,10,13-15H,9H2,1-2H3/t13-,14?,15?,18-/m1/s1
• InChIKey: GOUMLHLYFWBNID-SEVFCGSRSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164250194
• PubChem CID: 16398285

理论计算性质

• Acid pKa: 12.77362
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.501517
• LogD (pH = 7.4): 2.5015154
• Log P: 2.501517
• 摩尔折射率: 91.2884 cm^3
• 极化性: 35.52137 Å^3
• 极化表面积: 55.84 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