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

• ChemBase编号: 811762
• 分子式: C15H19Cl2NO2
• 平均质量: 316.22286
• 单一同位素质量: 315.07928421
• SMILES: NCC1(CCC2(OCCO2)CC1)c1cc(c(cc1)Cl)Cl
• Canonical SMILES: NCC1(CCC2(CC1)OCCO2)c1ccc(c(c1)Cl)Cl
• InChI: InChI=1S/C15H19Cl2NO2/c16-12-2-1-11(9-13(12)17)14(10-18)3-5-15(6-4-14)19-7-8-20-15/h1-2,9H,3-8,10,18H2
• InChIKey: KBUHNEXHHXHDBL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [8-(3,4-dichlorophenyl)-1,4-dioxaspiro[4.5]decan-8-yl]methanamine
• IUPAC传统名: [8-(3,4-dichlorophenyl)-1,4-dioxaspiro[4.5]decan-8-yl]methanamine
• 别名: C-[8-(3,4-DICHLORO-PHENYL)-1,4-DIOXA-SPIRO[4.5]DEC-8-YL]-METHYLAMINE

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.3064374
• LogD (pH = 7.4): 1.2814014
• Log P: 3.2896411
• 摩尔折射率: 80.6575 cm^3
• 极化性: 32.06694 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%