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

• ChemBase编号: 314089
• 分子式: C25H29FN2O3
• 平均质量: 424.5077632
• 单一同位素质量: 424.21622102
• SMILES: C(=O)(N1CCC2(OC(CNC(=O)c3c(F)cccc3)CC2)CC1)C(c1ccccc1)C
• Canonical SMILES: O=C(C(c1ccccc1)C)N1CCC2(CC1)CCC(O2)CNC(=O)c1ccccc1F
• InChI: InChI=1S/C25H29FN2O3/c1-18(19-7-3-2-4-8-19)24(30)28-15-13-25(14-16-28)12-11-20(31-25)17-27-23(29)21-9-5-6-10-22(21)26/h2-10,18,20H,11-17H2,1H3,(H,27,29)
• InChIKey: OUTKEDCLMTYECI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-fluoro-N-{[8-(2-phenylpropanoyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl}benzamide
• IUPAC传统名: 2-fluoro-N-{[8-(2-phenylpropanoyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl}benzamide
• 别名: 2-fluoro-N-{[8-(2-phenylpropanoyl)-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): 3.1636484
• LogD (pH = 7.4): 3.163648
• Log P: 3.1636484
• 摩尔折射率: 117.4125 cm^3
• 极化性: 44.96118 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.1
• LOG S: -6.79
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 5