8-[1-(4-fluorophenyl)-2,2-dimethylcyclopropanecarbonyl]-1-oxa-8-azaspiro[4.5]decane

• ChemBase编号: 830228
• 分子式: C20H26FNO2
• 平均质量: 331.4243432
• 单一同位素质量: 331.1947573
• SMILES: C1(C(C1)(C)C)(C(=O)N1CCC2(OCCC2)CC1)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)C1(CC1(C)C)C(=O)N1CCC2(CC1)CCCO2
• InChI: InChI=1S/C20H26FNO2/c1-18(2)14-20(18,15-4-6-16(21)7-5-15)17(23)22-11-9-19(10-12-22)8-3-13-24-19/h4-7H,3,8-14H2,1-2H3
• InChIKey: MDJGTRHLWWSKAA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[1-(4-fluorophenyl)-2,2-dimethylcyclopropanecarbonyl]-1-oxa-8-azaspiro[4.5]decane
• IUPAC传统名: 8-[1-(4-fluorophenyl)-2,2-dimethylcyclopropanecarbonyl]-1-oxa-8-azaspiro[4.5]decane
• 别名: 8-{[1-(4-fluorophenyl)-2,2-dimethylcyclopropyl]carbonyl}-1-oxa-8-azaspiro[4.5]decane

理论计算性质

JChem

• 质子供体: 0
• LogD (pH = 5.5): 2.9071984
• LogD (pH = 7.4): 2.9071987
• Log P: 2.9071987
• 摩尔折射率: 91.4007 cm^3
• 极化性: 35.480946 Å^3
• 极化表面积: 29.54 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• 质子受体: 2

Provided by Chembridge

• 质子供体: 0
• Log P: 3.41
• LOG S: -4.53
• 极化表面积: 29.54 Å^2
• 可自由旋转的化学键: 2
• 质子受体: 2