2-(dimethylamino)-2-(2-fluorophenyl)-1-{3-oxa-9-azaspiro[5.5]undecan-9-yl}ethan-1-one

• ChemBase编号: 674982
• 分子式: C19H27FN2O2
• 平均质量: 334.4282832
• 单一同位素质量: 334.20565633
• SMILES: C(=O)(C(c1c(F)cccc1)N(C)C)N1CCC2(CC1)CCOCC2
• Canonical SMILES: CN(C(c1ccccc1F)C(=O)N1CCC2(CC1)CCOCC2)C
• InChI: InChI=1S/C19H27FN2O2/c1-21(2)17(15-5-3-4-6-16(15)20)18(23)22-11-7-19(8-12-22)9-13-24-14-10-19/h3-6,17H,7-14H2,1-2H3
• InChIKey: GJOHMMNWDDYGNY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-2-(2-fluorophenyl)-1-{3-oxa-9-azaspiro[5.5]undecan-9-yl}ethan-1-one
• IUPAC传统名: 2-(dimethylamino)-2-(2-fluorophenyl)-1-{3-oxa-9-azaspiro[5.5]undecan-9-yl}ethanone
• 别名: 1-(2-fluorophenyl)-N,N-dimethyl-2-(3-oxa-9-azaspiro[5.5]undec-9-yl)-2-oxoethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.1302253
• LogD (pH = 7.4): 1.9686178
• Log P: 2.0026097
• 摩尔折射率: 92.9776 cm^3
• 极化性: 35.89305 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: 2.4
• LOG S: -3.69
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 3