3-[4-phenyl-5-(thiophen-3-yl)-1H-imidazol-1-yl]-1-azabicyclo[2.2.2]octane

• ChemBase编号: 605970
• 分子式: C20H21N3S
• 平均质量: 335.46584
• 单一同位素质量: 335.14561869
• SMILES: n1(c(c(nc1)c1ccccc1)c1cscc1)C1CN2CCC1CC2
• Canonical SMILES: c1ccc(cc1)c1ncn(c1c1cscc1)C1CN2CCC1CC2
• InChI: InChI=1S/C20H21N3S/c1-2-4-16(5-3-1)19-20(17-8-11-24-13-17)23(14-21-19)18-12-22-9-6-15(18)7-10-22/h1-5,8,11,13-15,18H,6-7,9-10,12H2
• InChIKey: RTLMLFNFJWSYPW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[4-phenyl-5-(thiophen-3-yl)-1H-imidazol-1-yl]-1-azabicyclo[2.2.2]octane
• IUPAC传统名: 3-[4-phenyl-5-(thiophen-3-yl)imidazol-1-yl]-1-azabicyclo[2.2.2]octane
• 别名: 3-[4-phenyl-5-(3-thienyl)-1H-imidazol-1-yl]quinuclidine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.46730477
• LogD (pH = 7.4): 2.2396526
• Log P: 3.834845
• 摩尔折射率: 98.7635 cm^3
• 极化性: 40.659172 Å^3
• 极化表面积: 21.06 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.47
• LOG S: -3.6
• 极化表面积: 21.06 Å^2
• 可自由旋转的化学键: 3