2-(dimethylamino)-2-(2-fluorophenyl)-1-{6-oxa-9-azaspiro[4.5]decan-9-yl}ethan-1-one

• ChemBase编号: 714177
• 分子式: C18H25FN2O2
• 平均质量: 320.4017032
• 单一同位素质量: 320.19000627
• SMILES: C(=O)(N1CC2(OCC1)CCCC2)C(c1c(F)cccc1)N(C)C
• Canonical SMILES: CN(C(c1ccccc1F)C(=O)N1CCOC2(C1)CCCC2)C
• InChI: InChI=1S/C18H25FN2O2/c1-20(2)16(14-7-3-4-8-15(14)19)17(22)21-11-12-23-18(13-21)9-5-6-10-18/h3-4,7-8,16H,5-6,9-13H2,1-2H3
• InChIKey: ZQRPBBNGDZBVTC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-2-(2-fluorophenyl)-1-{6-oxa-9-azaspiro[4.5]decan-9-yl}ethan-1-one
• IUPAC传统名: 2-(dimethylamino)-2-(2-fluorophenyl)-1-{6-oxa-9-azaspiro[4.5]decan-9-yl}ethanone
• 别名: 1-(2-fluorophenyl)-N,N-dimethyl-2-(6-oxa-9-azaspiro[4.5]dec-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): 1.5753951
• LogD (pH = 7.4): 2.413682
• Log P: 2.4476638
• 摩尔折射率: 87.6399 cm^3
• 极化性: 34.05566 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: 3.28
• LOG S: -4.34
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 3