2-(dimethylamino)-2-(2-fluorophenyl)-1-{1-oxa-7-azaspiro[3.5]nonan-7-yl}ethan-1-one

• ChemBase编号: 716220
• 分子式: C17H23FN2O2
• 平均质量: 306.3751232
• 单一同位素质量: 306.17435621
• SMILES: C(=O)(C(c1c(F)cccc1)N(C)C)N1CCC2(OCC2)CC1
• Canonical SMILES: CN(C(c1ccccc1F)C(=O)N1CCC2(CC1)CCO2)C
• InChI: InChI=1S/C17H23FN2O2/c1-19(2)15(13-5-3-4-6-14(13)18)16(21)20-10-7-17(8-11-20)9-12-22-17/h3-6,15H,7-12H2,1-2H3
• InChIKey: GCDDOARBCMPLHA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-2-(2-fluorophenyl)-1-{1-oxa-7-azaspiro[3.5]nonan-7-yl}ethan-1-one
• IUPAC传统名: 2-(dimethylamino)-2-(2-fluorophenyl)-1-{1-oxa-7-azaspiro[3.5]nonan-7-yl}ethanone
• 别名: 1-(2-fluorophenyl)-N,N-dimethyl-2-(1-oxa-7-azaspiro[3.5]non-7-yl)-2-oxoethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.28869966
• LogD (pH = 7.4): 1.1270915
• Log P: 1.1610832
• 摩尔折射率: 83.5241 cm^3
• 极化性: 32.21921 Å^3
• 极化表面积: 32.78 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: 0
• Log P: 1.87
• LOG S: -3.03
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 3