3-(furan-2-carbonyloxy)-9,9-dimethyl-9-azabicyclo[3.3.1]nonan-9-ium chloride

• ChemBase编号: 188346
• 分子式: C15H22ClNO3
• 平均质量: 299.79308
• 单一同位素质量: 299.12882125
• SMILES: [N+]1(C2CC(OC(=O)c3occc3)CC1CCC2)(C)C.[Cl-]
• Canonical SMILES: O=C(c1ccco1)OC1CC2CCCC(C1)[N+]2(C)C.[Cl-]
• InChI: InChI=1S/C15H22NO3.ClH/c1-16(2)11-5-3-6-12(16)10-13(9-11)19-15(17)14-7-4-8-18-14;/h4,7-8,11-13H,3,5-6,9-10H2,1-2H3;1H/q+1;/p-1
• InChIKey: ZJUDRAUYXRDJTN-UHFFFAOYSA-M

名称和登记号

名称

• IUPAC标准名: 3-(furan-2-carbonyloxy)-9,9-dimethyl-9-azabicyclo[3.3.1]nonan-9-ium chloride
• IUPAC传统名: 3-(furan-2-carbonyloxy)-9,9-dimethyl-9-azabicyclo[3.3.1]nonan-9-ium chloride

登记号

• PubChem SID: 164244256
• PubChem CID: 44656273

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): -2.1286607
• LogD (pH = 7.4): -2.1286607
• Log P: -2.1286607
• 摩尔折射率: 83.3213 cm^3
• 极化性: 28.214819 Å^3
• 极化表面积: 39.44 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

产品相关信息

• 成盐信息: Cl-
• 分类: Derivatives & analogs of Natural Compounds