7-{[3-(pyridin-3-yl)-1,2-oxazol-5-yl]methyl}-2-oxa-7-azaspiro[4.5]decan-8-one

• ChemBase编号: 752128
• 分子式: C17H19N3O3
• 平均质量: 313.35106
• 单一同位素质量: 313.14264148
• SMILES: N1(C(=O)CCC2(C1)COCC2)Cc1cc(no1)c1cnccc1
• Canonical SMILES: O=C1CCC2(CN1Cc1onc(c1)c1cccnc1)COCC2
• InChI: InChI=1S/C17H19N3O3/c21-16-3-4-17(5-7-22-12-17)11-20(16)10-14-8-15(19-23-14)13-2-1-6-18-9-13/h1-2,6,8-9H,3-5,7,10-12H2
• InChIKey: OQACFCLKOAZNCH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-{[3-(pyridin-3-yl)-1,2-oxazol-5-yl]methyl}-2-oxa-7-azaspiro[4.5]decan-8-one
• IUPAC传统名: 7-{[3-(pyridin-3-yl)-1,2-oxazol-5-yl]methyl}-2-oxa-7-azaspiro[4.5]decan-8-one
• 别名: 7-[(3-pyridin-3-ylisoxazol-5-yl)methyl]-2-oxa-7-azaspiro[4.5]decan-8-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.5288399
• LogD (pH = 7.4): 0.5446483
• Log P: 0.54485446
• 摩尔折射率: 83.959 cm^3
• 极化性: 33.387375 Å^3
• 极化表面积: 68.46 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: 5
• 质子供体: 0
• Log P: -0.36
• LOG S: -2.24
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 3