8-(5-cyclopropyl-1,2-oxazole-3-carbonyl)-1-oxa-8-azaspiro[4.5]decane

• ChemBase编号: 708137
• 分子式: C15H20N2O3
• 平均质量: 276.3309
• 单一同位素质量: 276.14739251
• SMILES: c1(noc(c1)C1CC1)C(=O)N1CCC2(OCCC2)CC1
• Canonical SMILES: O=C(c1noc(c1)C1CC1)N1CCC2(CC1)CCCO2
• InChI: InChI=1S/C15H20N2O3/c18-14(12-10-13(20-16-12)11-2-3-11)17-7-5-15(6-8-17)4-1-9-19-15/h10-11H,1-9H2
• InChIKey: HFOBAQRULXDQSW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(5-cyclopropyl-1,2-oxazole-3-carbonyl)-1-oxa-8-azaspiro[4.5]decane
• IUPAC传统名: 8-(5-cyclopropyl-1,2-oxazole-3-carbonyl)-1-oxa-8-azaspiro[4.5]decane
• 别名: 8-[(5-cyclopropyl-3-isoxazolyl)carbonyl]-1-oxa-8-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): 0.93571687
• LogD (pH = 7.4): 0.93571687
• Log P: 0.93571687
• 摩尔折射率: 74.249 cm^3
• 极化性: 27.89725 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: -0.03
• LOG S: -2.5
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 2