7-[5-(1,5-dimethyl-1H-pyrazol-4-yl)-1,2-oxazole-3-carbonyl]-2-oxa-7-azaspiro[4.5]decane

• ChemBase编号: 374073
• 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)N2CC3(COCC3)CCC2)c(n(nc1)C)C
• Canonical SMILES: O=C(c1noc(c1)c1cnn(c1C)C)N1CCCC2(C1)COCC2
• InChI: InChI=1S/C17H22N4O3/c1-12-13(9-18-20(12)2)15-8-14(19-24-15)16(22)21-6-3-4-17(10-21)5-7-23-11-17/h8-9H,3-7,10-11H2,1-2H3
• InChIKey: OQFNPICJCOORDJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[5-(1,5-dimethyl-1H-pyrazol-4-yl)-1,2-oxazole-3-carbonyl]-2-oxa-7-azaspiro[4.5]decane
• IUPAC传统名: 7-[5-(1,5-dimethylpyrazol-4-yl)-1,2-oxazole-3-carbonyl]-2-oxa-7-azaspiro[4.5]decane
• 别名: 7-{[5-(1,5-dimethyl-1H-pyrazol-4-yl)isoxazol-3-yl]carbonyl}-2-oxa-7-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): 0.69835645
• LogD (pH = 7.4): 0.698443
• Log P: 0.6984441
• 摩尔折射率: 100.8726 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: -0.7
• LOG S: -3.21
• 极化表面积: 73.39 Å^2
• 可自由旋转的化学键: 2