N-(6-fluoropyridin-3-yl)-6-oxa-9-azaspiro[4.5]decane-9-carboxamide

• ChemBase编号: 511810
• 分子式: C14H18FN3O2
• 平均质量: 279.3100232
• 单一同位素质量: 279.13830505
• SMILES: C(=O)(N1CC2(OCC1)CCCC2)Nc1cnc(F)cc1
• Canonical SMILES: O=C(N1CCOC2(C1)CCCC2)Nc1ccc(nc1)F
• InChI: InChI=1S/C14H18FN3O2/c15-12-4-3-11(9-16-12)17-13(19)18-7-8-20-14(10-18)5-1-2-6-14/h3-4,9H,1-2,5-8,10H2,(H,17,19)
• InChIKey: FIFWPYOXOHIHNN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(6-fluoropyridin-3-yl)-6-oxa-9-azaspiro[4.5]decane-9-carboxamide
• IUPAC传统名: N-(6-fluoropyridin-3-yl)-6-oxa-9-azaspiro[4.5]decane-9-carboxamide
• 别名: N-(6-fluoropyridin-3-yl)-6-oxa-9-azaspiro[4.5]decane-9-carboxamide

理论计算性质

JChem

• Acid pKa: 12.224038
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.703693
• LogD (pH = 7.4): 1.703687
• Log P: 1.703693
• 摩尔折射率: 73.8426 cm^3
• 极化性: 27.31173 Å^3
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.13
• LOG S: -2.2
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 1