[8-(3-methylphenyl)-1,4-dioxaspiro[4.5]decan-8-yl]methanamine

• ChemBase编号: 811758
• 分子式: C16H23NO2
• 平均质量: 261.35932
• 单一同位素质量: 261.17287898
• SMILES: C(N)C1(CCC2(OCCO2)CC1)c1cc(ccc1)C
• Canonical SMILES: NCC1(CCC2(CC1)OCCO2)c1cccc(c1)C
• InChI: InChI=1S/C16H23NO2/c1-13-3-2-4-14(11-13)15(12-17)5-7-16(8-6-15)18-9-10-19-16/h2-4,11H,5-10,12,17H2,1H3
• InChIKey: BKEURERNTRHFIB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [8-(3-methylphenyl)-1,4-dioxaspiro[4.5]decan-8-yl]methanamine
• IUPAC传统名: [8-(3-methylphenyl)-1,4-dioxaspiro[4.5]decan-8-yl]methanamine
• 别名: 1-[8-(3-METHYLPHENYL)-1,4-DIOXASPIRO[4.5]DEC-8-YL]METHANAMINE

登记号

• CAS号: 887978-87-2

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.3915761
• LogD (pH = 7.4): 0.55824924
• Log P: 2.594973
• 摩尔折射率: 76.0891 cm^3
• 极化性: 30.042976 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%