8-[5-(1,5-dimethyl-1H-pyrazol-4-yl)-1,2-oxazole-3-carbonyl]-1-oxa-8-azaspiro[4.5]decane

• ChemBase编号: 745252
• 分子式: C17H22N4O3
• 平均质量: 330.38158
• 单一同位素质量: 330.16919058
• SMILES: c1(c2cc(no2)C(=O)N2CCC3(OCCC3)CC2)c(n(nc1)C)C
• Canonical SMILES: O=C(c1noc(c1)c1cnn(c1C)C)N1CCC2(CC1)CCCO2
• InChI: InChI=1S/C17H22N4O3/c1-12-13(11-18-20(12)2)15-10-14(19-24-15)16(22)21-7-5-17(6-8-21)4-3-9-23-17/h10-11H,3-9H2,1-2H3
• InChIKey: NJOONIJJFFDLFI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[5-(1,5-dimethyl-1H-pyrazol-4-yl)-1,2-oxazole-3-carbonyl]-1-oxa-8-azaspiro[4.5]decane
• IUPAC传统名: 8-[5-(1,5-dimethylpyrazol-4-yl)-1,2-oxazole-3-carbonyl]-1-oxa-8-azaspiro[4.5]decane
• 别名: 8-{[5-(1,5-dimethyl-1H-pyrazol-4-yl)-3-isoxazolyl]carbonyl}-1-oxa-8-azaspiro[4.5]decane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.50694644
• LogD (pH = 7.4): 0.507033
• Log P: 0.5070341
• 摩尔折射率: 100.9727 cm^3
• 极化性: 34.443077 Å^3
• 极化表面积: 73.39 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: 5
• 质子供体: 0
• Log P: -0.57
• LOG S: -2.43
• 极化表面积: 73.39 Å^2
• 可自由旋转的化学键: 2