2,3,6-trifluoro-N-{[8-(3-methylbutanoyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl}benzamide

• ChemBase编号: 315424
• 分子式: C21H27F3N2O3
• 平均质量: 412.4458896
• 单一同位素质量: 412.19737739
• SMILES: c1(C(=O)NCC2OC3(CCN(C(=O)CC(C)C)CC3)CC2)c(c(ccc1F)F)F
• Canonical SMILES: CC(CC(=O)N1CCC2(CC1)CCC(O2)CNC(=O)c1c(F)ccc(c1F)F)C
• InChI: InChI=1S/C21H27F3N2O3/c1-13(2)11-17(27)26-9-7-21(8-10-26)6-5-14(29-21)12-25-20(28)18-15(22)3-4-16(23)19(18)24/h3-4,13-14H,5-12H2,1-2H3,(H,25,28)
• InChIKey: FSZUBTSXQSYQMP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,3,6-trifluoro-N-{[8-(3-methylbutanoyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl}benzamide
• IUPAC传统名: 2,3,6-trifluoro-N-{[8-(3-methylbutanoyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl}benzamide
• 别名: 2,3,6-trifluoro-N-{[8-(3-methylbutanoyl)-1-oxa-8-azaspiro[4.5]dec-2-yl]methyl}benzamide

理论计算性质

JChem

• Acid pKa: 11.149406
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5038486
• LogD (pH = 7.4): 2.5037813
• Log P: 2.5038497
• 摩尔折射率: 102.3254 cm^3
• 极化性: 38.58319 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: 2.13
• LOG S: -6.53
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 4