9-[5-(propan-2-yl)-1,2-oxazole-3-carbonyl]-6-oxa-9-azaspiro[4.5]decane

• ChemBase编号: 443343
• 分子式: C15H22N2O3
• 平均质量: 278.34678
• 单一同位素质量: 278.16304257
• SMILES: c1(noc(c1)C(C)C)C(=O)N1CC2(OCC1)CCCC2
• Canonical SMILES: O=C(c1noc(c1)C(C)C)N1CCOC2(C1)CCCC2
• InChI: InChI=1S/C15H22N2O3/c1-11(2)13-9-12(16-20-13)14(18)17-7-8-19-15(10-17)5-3-4-6-15/h9,11H,3-8,10H2,1-2H3
• InChIKey: HNXVPOPICFKIJW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-[5-(propan-2-yl)-1,2-oxazole-3-carbonyl]-6-oxa-9-azaspiro[4.5]decane
• IUPAC传统名: 9-(5-isopropyl-1,2-oxazole-3-carbonyl)-6-oxa-9-azaspiro[4.5]decane
• 别名: 9-[(5-isopropyl-3-isoxazolyl)carbonyl]-6-oxa-9-azaspiro[4.5]decane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.1686606
• LogD (pH = 7.4): 2.1686606
• Log P: 2.1686606
• 摩尔折射率: 75.5224 cm^3
• 极化性: 28.612036 Å^3
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.61
• LOG S: -1.75
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 2