[8-(4-fluorophenyl)-1,4-dioxaspiro[4.5]decan-8-yl]methanamine

• ChemBase编号: 811763
• 分子式: C15H20FNO2
• 平均质量: 265.3232032
• 单一同位素质量: 265.14780711
• SMILES: C(N)C1(CCC2(OCCO2)CC1)c1ccc(cc1)F
• Canonical SMILES: NCC1(CCC2(CC1)OCCO2)c1ccc(cc1)F
• InChI: InChI=1S/C15H20FNO2/c16-13-3-1-12(2-4-13)14(11-17)5-7-15(8-6-14)18-9-10-19-15/h1-4H,5-11,17H2
• InChIKey: XKVYRQNEOUBVQG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [8-(4-fluorophenyl)-1,4-dioxaspiro[4.5]decan-8-yl]methanamine
• IUPAC传统名: [8-(4-fluorophenyl)-1,4-dioxaspiro[4.5]decan-8-yl]methanamine
• 别名: 1-[8-(4-FLUOROPHENYL)-1,4-DIOXASPIRO[4.5]DEC-8-YL]METHANAMINE

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.7623231
• LogD (pH = 7.4): 0.18728854
• Log P: 2.2242537
• 摩尔折射率: 71.2643 cm^3
• 极化性: 27.94079 Å^3
• 极化表面积: 44.48 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 98%