N-methyl-2-oxo-N-{[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]methyl}-1-oxaspiro[4.4]nonane-4-carboxamide

• ChemBase编号: 743602
• 分子式: C18H20N4O4
• 平均质量: 356.3758
• 单一同位素质量: 356.14845514
• SMILES: n1c(noc1CN(C(=O)C1C2(OC(=O)C1)CCCC2)C)c1ncccc1
• Canonical SMILES: O=C1CC(C2(O1)CCCC2)C(=O)N(Cc1onc(n1)c1ccccn1)C
• InChI: InChI=1S/C18H20N4O4/c1-22(11-14-20-16(21-26-14)13-6-2-5-9-19-13)17(24)12-10-15(23)25-18(12)7-3-4-8-18/h2,5-6,9,12H,3-4,7-8,10-11H2,1H3
• InChIKey: OONWCHAOJZAVDO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-oxo-N-{[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]methyl}-1-oxaspiro[4.4]nonane-4-carboxamide
• IUPAC传统名: N-methyl-2-oxo-N-{[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]methyl}-1-oxaspiro[4.4]nonane-4-carboxamide
• 别名: N-methyl-2-oxo-N-{[3-(2-pyridinyl)-1,2,4-oxadiazol-5-yl]methyl}-1-oxaspiro[4.4]nonane-4-carboxamide

理论计算性质

JChem

• Acid pKa: 18.225595
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.470747
• LogD (pH = 7.4): 1.470747
• Log P: 1.470747
• 摩尔折射率: 101.7503 cm^3
• 极化性: 35.66873 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: 0.34
• LOG S: -3.4
• 极化表面积: 98.42 Å^2
• 可自由旋转的化学键: 4