8-[(3-ethyl-1,2-oxazol-5-yl)methyl]-8-azaspiro[4.5]decane-7,9-dione

• ChemBase编号: 853885
• 分子式: C15H20N2O3
• 平均质量: 276.3309
• 单一同位素质量: 276.14739251
• SMILES: N1(C(=O)CC2(CC1=O)CCCC2)Cc1onc(c1)CC
• Canonical SMILES: CCc1noc(c1)CN1C(=O)CC2(CC1=O)CCCC2
• InChI: InChI=1S/C15H20N2O3/c1-2-11-7-12(20-16-11)10-17-13(18)8-15(9-14(17)19)5-3-4-6-15/h7H,2-6,8-10H2,1H3
• InChIKey: GCFZSECLMIXXIS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(3-ethyl-1,2-oxazol-5-yl)methyl]-8-azaspiro[4.5]decane-7,9-dione
• IUPAC传统名: 8-[(3-ethyl-1,2-oxazol-5-yl)methyl]-8-azaspiro[4.5]decane-7,9-dione
• 别名: 8-[(3-ethylisoxazol-5-yl)methyl]-8-azaspiro[4.5]decane-7,9-dione

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.5281732
• LogD (pH = 7.4): 1.5281764
• Log P: 1.5281764
• 摩尔折射率: 73.3531 cm^3
• 极化性: 28.19598 Å^3
• 极化表面积: 63.41 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.49
• LOG S: -3.34
• 极化表面积: 63.41 Å^2
• 可自由旋转的化学键: 3