7-[1-(4-fluorophenyl)-2,2-dimethylcyclopropanecarbonyl]-1-oxa-7-azaspiro[3.5]nonane

• ChemBase编号: 553214
• 分子式: C19H24FNO2
• 平均质量: 317.3977632
• 单一同位素质量: 317.17910723
• SMILES: C1(C(C1)(C)C)(C(=O)N1CCC2(OCC2)CC1)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)C1(CC1(C)C)C(=O)N1CCC2(CC1)CCO2
• InChI: InChI=1S/C19H24FNO2/c1-17(2)13-19(17,14-3-5-15(20)6-4-14)16(22)21-10-7-18(8-11-21)9-12-23-18/h3-6H,7-13H2,1-2H3
• InChIKey: XQKNVVYIQMLWHC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[1-(4-fluorophenyl)-2,2-dimethylcyclopropanecarbonyl]-1-oxa-7-azaspiro[3.5]nonane
• IUPAC传统名: 7-[1-(4-fluorophenyl)-2,2-dimethylcyclopropanecarbonyl]-1-oxa-7-azaspiro[3.5]nonane
• 别名: 7-{[1-(4-fluorophenyl)-2,2-dimethylcyclopropyl]carbonyl}-1-oxa-7-azaspiro[3.5]nonane

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.3898358
• LogD (pH = 7.4): 2.389836
• Log P: 2.389836
• 摩尔折射率: 86.7561 cm^3
• 极化性: 33.64361 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

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.85
• LOG S: -3.95
• 极化表面积: 29.54 Å^2
• 可自由旋转的化学键: 2