1,3-bis({1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl})propane-1,3-dione

• ChemBase编号: 229201
• 分子式: C23H38N2O2
• 平均质量: 374.56002
• 单一同位素质量: 374.29332847
• SMILES: N1(C(=O)CC(=O)N2C3CC(C2)(CC(C3)(C)C)C)C2CC(C1)(CC(C2)(C)C)C
• Canonical SMILES: O=C(N1CC2(CC1CC(C2)(C)C)C)CC(=O)N1CC2(CC1CC(C2)(C)C)C
• InChI: InChI=1S/C23H38N2O2/c1-20(2)8-16-10-22(5,12-20)14-24(16)18(26)7-19(27)25-15-23(6)11-17(25)9-21(3,4)13-23/h16-17H,7-15H2,1-6H3
• InChIKey: PLSBRAXMGCXQDL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,3-bis({1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl})propane-1,3-dione
• IUPAC传统名: 1,3-bis({1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl})propane-1,3-dione
• 别名: 1,3-Bis-(1,3,3-trimethyl-6-aza-bicyclo[3.2.1]oct-6-yl)-propane-1,3-dione

登记号

• MDL号: MFCD04606701
• PubChem SID: 164285111
• PubChem CID: 3795160

理论计算性质

• Acid pKa: 12.580034
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.3721194
• LogD (pH = 7.4): 3.3721166
• Log P: 3.3721194
• 摩尔折射率: 107.369 cm^3
• 极化性: 42.590748 Å^3
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 4.785

产品相关信息

• 纯度: 95%