6-[3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropanecarbonyl]-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane

• ChemBase编号: 186593
• 分子式: C18H27Cl2NO
• 平均质量: 344.31908
• 单一同位素质量: 343.14696985
• SMILES: C1(C(C1C=C(Cl)Cl)(C)C)C(=O)N1C2CC(C1)(CC(C2)(C)C)C
• Canonical SMILES: ClC(=CC1C(C1(C)C)C(=O)N1CC2(CC1CC(C2)(C)C)C)Cl
• InChI: InChI=1S/C18H27Cl2NO/c1-16(2)7-11-8-18(5,9-16)10-21(11)15(22)14-12(6-13(19)20)17(14,3)4/h6,11-12,14H,7-10H2,1-5H3
• InChIKey: JLMIEJPAIDUIPY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropanecarbonyl]-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane
• IUPAC传统名: 6-[3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropanecarbonyl]-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane

登记号

• PubChem SID: 164242503
• PubChem CID: 628102

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 4.177036
• LogD (pH = 7.4): 4.177063
• Log P: 4.1770635
• 摩尔折射率: 102.8505 cm^3
• 极化性: 36.348763 Å^3
• 极化表面积: 20.31 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

• 简要说明: Diastereomers & Rotamers
• 分类: Derivatives & analogs of Natural Compounds