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

• ChemBase编号: 387222
• 分子式: C22H23F3N2O4
• 平均质量: 436.4242296
• 单一同位素质量: 436.16099189
• SMILES: C(=O)(c1cocc1)N1CCC2(OC(CNC(=O)c3c(C(F)(F)F)cccc3)CC2)CC1
• Canonical SMILES: O=C(c1ccoc1)N1CCC2(CC1)CCC(O2)CNC(=O)c1ccccc1C(F)(F)F
• InChI: InChI=1S/C22H23F3N2O4/c23-22(24,25)18-4-2-1-3-17(18)19(28)26-13-16-5-7-21(31-16)8-10-27(11-9-21)20(29)15-6-12-30-14-15/h1-4,6,12,14,16H,5,7-11,13H2,(H,26,28)
• InChIKey: UXARWULKMXQQPI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.139051
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5158887
• LogD (pH = 7.4): 2.5158887
• Log P: 2.515889
• 摩尔折射率: 107.0573 cm^3
• 极化性: 39.48266 Å^3
• 极化表面积: 71.78 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: 4
• 质子供体: 1
• Log P: 2.13
• LOG S: -6.52
• 极化表面积: 71.78 Å^2
• 可自由旋转的化学键: 4