2-(dimethylamino)-2-(3-fluorophenyl)-1-{1-oxa-8-azaspiro[4.5]decan-8-yl}ethan-1-one

• ChemBase编号: 642322
• 分子式: C18H25FN2O2
• 平均质量: 320.4017032
• 单一同位素质量: 320.19000627
• SMILES: C(=O)(N1CCC2(OCCC2)CC1)C(c1cc(F)ccc1)N(C)C
• Canonical SMILES: CN(C(C(=O)N1CCC2(CC1)CCCO2)c1cccc(c1)F)C
• InChI: InChI=1S/C18H25FN2O2/c1-20(2)16(14-5-3-6-15(19)13-14)17(22)21-10-8-18(9-11-21)7-4-12-23-18/h3,5-6,13,16H,4,7-12H2,1-2H3
• InChIKey: TTZXERNFTCUCOG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-2-(3-fluorophenyl)-1-{1-oxa-8-azaspiro[4.5]decan-8-yl}ethan-1-one
• IUPAC传统名: 2-(dimethylamino)-2-(3-fluorophenyl)-1-{1-oxa-8-azaspiro[4.5]decan-8-yl}ethanone
• 别名: 1-(3-fluorophenyl)-N,N-dimethyl-2-(1-oxa-8-azaspiro[4.5]dec-8-yl)-2-oxoethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.21362932
• LogD (pH = 7.4): 1.5456504
• Log P: 1.6784459
• 摩尔折射率: 88.1687 cm^3
• 极化性: 34.055836 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: 2.44
• LOG S: -3.62
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 3