N-{1-oxa-8-azaspiro[4.5]decan-3-yl}pyrazine-2-carboxamide

• ChemBase编号: 376105
• 分子式: C13H18N4O2
• 平均质量: 262.30762
• 单一同位素质量: 262.14297584
• SMILES: C(=O)(c1nccnc1)NC1CC2(OC1)CCNCC2
• Canonical SMILES: O=C(c1cnccn1)NC1COC2(C1)CCNCC2
• InChI: InChI=1S/C13H18N4O2/c18-12(11-8-15-5-6-16-11)17-10-7-13(19-9-10)1-3-14-4-2-13/h5-6,8,10,14H,1-4,7,9H2,(H,17,18)
• InChIKey: RMAKCHURQRFJKR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-oxa-8-azaspiro[4.5]decan-3-yl}pyrazine-2-carboxamide
• IUPAC传统名: N-{1-oxa-8-azaspiro[4.5]decan-3-yl}pyrazine-2-carboxamide
• 别名: N-1-oxa-8-azaspiro[4.5]dec-3-ylpyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.602247
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -4.7524343
• LogD (pH = 7.4): -4.0538177
• Log P: -1.533179
• 摩尔折射率: 69.0034 cm^3
• 极化性: 26.905258 Å^3
• 极化表面积: 76.14 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: 2
• Log P: -0.6
• LOG S: -1.91
• 极化表面积: 76.14 Å^2
• 可自由旋转的化学键: 2