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

• ChemBase编号: 811759
• 分子式: C17H25NO4
• 平均质量: 307.3847
• 单一同位素质量: 307.17835829
• SMILES: C(N)C1(CCC2(OCCO2)CC1)c1cc(c(cc1)OC)OC
• Canonical SMILES: NCC1(CCC2(CC1)OCCO2)c1ccc(c(c1)OC)OC
• InChI: InChI=1S/C17H25NO4/c1-19-14-4-3-13(11-15(14)20-2)16(12-18)5-7-17(8-6-16)21-9-10-22-17/h3-4,11H,5-10,12,18H2,1-2H3
• InChIKey: XGRNPYRPHNTPJG-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• CAS号: 887978-91-8

理论计算性质

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.2203363
• LogD (pH = 7.4): -0.27048194
• Log P: 1.7662092
• 摩尔折射率: 83.9743 cm^3
• 极化性: 33.317825 Å^3
• 极化表面积: 62.94 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 98%