N-(2-fluoropyridin-3-yl)-3-hydroxy-1-oxa-8-azaspiro[4.5]decane-8-carboxamide

• ChemBase编号: 485095
• 分子式: C14H18FN3O3
• 平均质量: 295.3094232
• 单一同位素质量: 295.13321967
• SMILES: C(=O)(N1CCC2(OCC(C2)O)CC1)Nc1c(nccc1)F
• Canonical SMILES: OC1COC2(C1)CCN(CC2)C(=O)Nc1cccnc1F
• InChI: InChI=1S/C14H18FN3O3/c15-12-11(2-1-5-16-12)17-13(20)18-6-3-14(4-7-18)8-10(19)9-21-14/h1-2,5,10,19H,3-4,6-9H2,(H,17,20)
• InChIKey: RGNWIRHKGXXRLQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-fluoropyridin-3-yl)-3-hydroxy-1-oxa-8-azaspiro[4.5]decane-8-carboxamide
• IUPAC传统名: N-(2-fluoropyridin-3-yl)-3-hydroxy-1-oxa-8-azaspiro[4.5]decane-8-carboxamide
• 别名: N-(2-fluoropyridin-3-yl)-3-hydroxy-1-oxa-8-azaspiro[4.5]decane-8-carboxamide

理论计算性质

JChem

• Acid pKa: 10.713878
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.21322493
• LogD (pH = 7.4): -0.21342264
• Log P: -0.21322237
• 摩尔折射率: 75.6893 cm^3
• 极化性: 27.989462 Å^3
• 极化表面积: 74.69 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: 4
• 质子供体: 2
• Log P: -0.57
• LOG S: -2.18
• 极化表面积: 74.69 Å^2
• 可自由旋转的化学键: 1