5-{[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]amino}-2-(5-bromofuran-2-yl)-1,3-oxazole-4-carbonitrile

• ChemBase编号: 222644
• 分子式: C18H21BrN4O2
• 平均质量: 405.28894
• 单一同位素质量: 404.08478793
• SMILES: c1(nc(oc1NC[C@H]1[C@@H]2N(CCC1)CCCC2)c1oc(cc1)Br)C#N
• Canonical SMILES: N#Cc1nc(oc1NC[C@@H]1CCCN2[C@@H]1CCCC2)c1ccc(o1)Br
• InChI: InChI=1S/C18H21BrN4O2/c19-16-7-6-15(24-16)18-22-13(10-20)17(25-18)21-11-12-4-3-9-23-8-2-1-5-14(12)23/h6-7,12,14,21H,1-5,8-9,11H2/t12-,14+/m0/s1
• InChIKey: IDISSHSNVRCLKY-GXTWGEPZSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]amino}-2-(5-bromofuran-2-yl)-1,3-oxazole-4-carbonitrile
• IUPAC传统名: 5-{[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]amino}-2-(5-bromofuran-2-yl)-1,3-oxazole-4-carbonitrile

登记号

• PubChem SID: 164278554
• PubChem CID: 39378332

理论计算性质

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.5409337
• LogD (pH = 7.4): 0.99670345
• Log P: 2.7123747
• 摩尔折射率: 108.4439 cm^3
• 极化性: 37.814106 Å^3
• 极化表面积: 78.23 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 13.921042

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds