3-{1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl}-1,2-dihydroquinoxalin-2-one

• ChemBase编号: 233079
• 分子式: C18H23N3O
• 平均质量: 297.39472
• 单一同位素质量: 297.18411237
• SMILES: c1(N2C3CC(C2)(CC(C3)(C)C)C)nc2c([nH]c1=O)cccc2
• Canonical SMILES: O=c1[nH]c2ccccc2nc1N1CC2(CC1CC(C2)(C)C)C
• InChI: InChI=1S/C18H23N3O/c1-17(2)8-12-9-18(3,10-17)11-21(12)15-16(22)20-14-7-5-4-6-13(14)19-15/h4-7,12H,8-11H2,1-3H3,(H,20,22)
• InChIKey: SIHAQNJUPWOXJI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl}-1,2-dihydroquinoxalin-2-one
• IUPAC传统名: 3-{1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl}-1H-quinoxalin-2-one
• 别名: 3-(1,3,3-trimethyl-6-azabicyclo[3.2.1]oct-6-yl)quinoxalin-2(1H)-one

登记号

• MDL号: MFCD08273529
• PubChem SID: 164288989
• PubChem CID: 3385711

理论计算性质

• Acid pKa: 11.051401
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.1325133
• LogD (pH = 7.4): 3.1324227
• Log P: 3.1325147
• 摩尔折射率: 89.9921 cm^3
• 极化性: 33.276955 Å^3
• 极化表面积: 44.7 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 4.19

产品相关信息

• 纯度: 95%