4-(4-{2-oxo-1-oxaspiro[4.5]decan-4-yl}-1,3-thiazol-2-yl)-1-oxaspiro[4.5]decan-2-one

• ChemBase编号: 182876
• 分子式: C21H27NO4S
• 平均质量: 389.50838
• 单一同位素质量: 389.16607935
• SMILES: c1(nc(C2C3(OC(=O)C2)CCCCC3)cs1)C1C2(OC(=O)C1)CCCCC2
• Canonical SMILES: O=C1CC(C2(O1)CCCCC2)c1scc(n1)C1CC(=O)OC21CCCCC2
• InChI: InChI=1S/C21H27NO4S/c23-17-11-14(20(25-17)7-3-1-4-8-20)16-13-27-19(22-16)15-12-18(24)26-21(15)9-5-2-6-10-21/h13-15H,1-12H2
• InChIKey: ZLYUWLDLNQGNQB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-{2-oxo-1-oxaspiro[4.5]decan-4-yl}-1,3-thiazol-2-yl)-1-oxaspiro[4.5]decan-2-one
• IUPAC传统名: 4-(4-{2-oxo-1-oxaspiro[4.5]decan-4-yl}-1,3-thiazol-2-yl)-1-oxaspiro[4.5]decan-2-one

登记号

• PubChem SID: 164238786
• PubChem CID: 4680816

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.8355582
• LogD (pH = 7.4): 3.8356488
• Log P: 3.83565
• 摩尔折射率: 99.6068 cm^3
• 极化性: 39.918507 Å^3
• 极化表面积: 65.49 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