2-fluoro-N-{[8-(thiophene-3-carbonyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl}benzamide

• ChemBase编号: 337950
• 分子式: C21H23FN2O3S
• 平均质量: 402.4823232
• 单一同位素质量: 402.14134183
• SMILES: C(=O)(c1cscc1)N1CCC2(OC(CNC(=O)c3c(F)cccc3)CC2)CC1
• Canonical SMILES: O=C(c1ccsc1)N1CCC2(CC1)CCC(O2)CNC(=O)c1ccccc1F
• InChI: InChI=1S/C21H23FN2O3S/c22-18-4-2-1-3-17(18)19(25)23-13-16-5-7-21(27-16)8-10-24(11-9-21)20(26)15-6-12-28-14-15/h1-4,6,12,14,16H,5,7-11,13H2,(H,23,25)
• InChIKey: GUWKSUIVTKZURP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-fluoro-N-{[8-(thiophene-3-carbonyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl}benzamide
• IUPAC传统名: 2-fluoro-N-{[8-(thiophene-3-carbonyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl}benzamide
• 别名: 2-fluoro-N-{[8-(3-thienylcarbonyl)-1-oxa-8-azaspiro[4.5]dec-2-yl]methyl}benzamide

理论计算性质

JChem

• Acid pKa: 13.230887
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4209385
• LogD (pH = 7.4): 2.4209383
• Log P: 2.4209387
• 摩尔折射率: 105.8924 cm^3
• 极化性: 39.80303 Å^3
• 极化表面积: 58.64 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: 3
• 质子供体: 1
• Log P: 1.65
• LOG S: -6.57
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 4