3-{7,9,11-trimethyl-2,4-dioxaspiro[5.5]undec-8-en-3-yl}pyridine

• ChemBase编号: 181071
• 分子式: C17H23NO2
• 平均质量: 273.37002
• 单一同位素质量: 273.17287898
• SMILES: C12(C(C=C(CC2C)C)C)COC(OC1)c1cnccc1
• Canonical SMILES: CC1=CC(C2(C(C1)C)COC(OC2)c1cccnc1)C
• InChI: InChI=1S/C17H23NO2/c1-12-7-13(2)17(14(3)8-12)10-19-16(20-11-17)15-5-4-6-18-9-15/h4-7,9,13-14,16H,8,10-11H2,1-3H3
• InChIKey: HQQCPGVJMZLJRT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{7,9,11-trimethyl-2,4-dioxaspiro[5.5]undec-8-en-3-yl}pyridine
• IUPAC传统名: 3-{7,9,11-trimethyl-2,4-dioxaspiro[5.5]undec-8-en-3-yl}pyridine

登记号

• PubChem SID: 164236981
• PubChem CID: 3805972

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.059511
• LogD (pH = 7.4): 3.0953393
• Log P: 3.0958204
• 摩尔折射率: 79.4016 cm^3
• 极化性: 31.205276 Å^3
• 极化表面积: 31.35 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds