1-{5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl}-2-[2-(trifluoromethyl)phenyl]ethan-1-one

• ChemBase编号: 784000
• 分子式: C18H22F3NO3
• 平均质量: 357.3673896
• 单一同位素质量: 357.15517823
• SMILES: C(c1c(CC(=O)N2CCC3(CC2)OCCCC3O)cccc1)(F)(F)F
• Canonical SMILES: O=C(N1CCC2(CC1)OCCCC2O)Cc1ccccc1C(F)(F)F
• InChI: InChI=1S/C18H22F3NO3/c19-18(20,21)14-5-2-1-4-13(14)12-16(24)22-9-7-17(8-10-22)15(23)6-3-11-25-17/h1-2,4-5,15,23H,3,6-12H2
• InChIKey: XDTQTLBIBTZSBD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl}-2-[2-(trifluoromethyl)phenyl]ethan-1-one
• IUPAC传统名: 1-{5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl}-2-[2-(trifluoromethyl)phenyl]ethanone
• 别名: 9-{[2-(trifluoromethyl)phenyl]acetyl}-1-oxa-9-azaspiro[5.5]undecan-5-ol

理论计算性质

JChem

• Acid pKa: 13.986242
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7896694
• LogD (pH = 7.4): 1.7896693
• Log P: 1.7896694
• 摩尔折射率: 86.8235 cm^3
• 极化性: 32.783665 Å^3
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.19
• LOG S: -3.68
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 3