N-methyl-2-oxo-N-{[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]methyl}-1-oxaspiro[4.5]decane-4-carboxamide

• ChemBase编号: 537467
• 分子式: C19H22N4O4
• 平均质量: 370.40238
• 单一同位素质量: 370.1641052
• SMILES: n1c(noc1CN(C(=O)C1C2(OC(=O)C1)CCCCC2)C)c1cnccc1
• Canonical SMILES: O=C1CC(C2(O1)CCCCC2)C(=O)N(Cc1onc(n1)c1cccnc1)C
• InChI: InChI=1S/C19H22N4O4/c1-23(12-15-21-17(22-27-15)13-6-5-9-20-11-13)18(25)14-10-16(24)26-19(14)7-3-2-4-8-19/h5-6,9,11,14H,2-4,7-8,10,12H2,1H3
• InChIKey: JBCKEZGQCMNFPH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-oxo-N-{[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]methyl}-1-oxaspiro[4.5]decane-4-carboxamide
• IUPAC传统名: N-methyl-2-oxo-N-{[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]methyl}-1-oxaspiro[4.5]decane-4-carboxamide
• 别名: N-methyl-2-oxo-N-{[3-(3-pyridinyl)-1,2,4-oxadiazol-5-yl]methyl}-1-oxaspiro[4.5]decane-4-carboxamide

理论计算性质

JChem

• Acid pKa: 18.225597
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.4980972
• LogD (pH = 7.4): 1.5037998
• Log P: 1.5038731
• 摩尔折射率: 106.7233 cm^3
• 极化性: 37.49246 Å^3
• 极化表面积: 98.42 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 1.32
• LOG S: -3.03
• 极化表面积: 98.42 Å^2
• 可自由旋转的化学键: 4