3-{4-[3-(2-methylpropyl)-1,2-oxazole-5-carbonyl]piperazin-1-yl}-1-azabicyclo[2.2.2]octane

• ChemBase编号: 426140
• 分子式: C19H30N4O2
• 平均质量: 346.4671
• 单一同位素质量: 346.23687622
• SMILES: c1(C(=O)N2CCN(C3CN4CCC3CC4)CC2)cc(no1)CC(C)C
• Canonical SMILES: CC(Cc1noc(c1)C(=O)N1CCN(CC1)C1CN2CCC1CC2)C
• InChI: InChI=1S/C19H30N4O2/c1-14(2)11-16-12-18(25-20-16)19(24)23-9-7-22(8-10-23)17-13-21-5-3-15(17)4-6-21/h12,14-15,17H,3-11,13H2,1-2H3
• InChIKey: DFVKWMZRSLFHSY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{4-[3-(2-methylpropyl)-1,2-oxazole-5-carbonyl]piperazin-1-yl}-1-azabicyclo[2.2.2]octane
• IUPAC传统名: 3-{4-[3-(2-methylpropyl)-1,2-oxazole-5-carbonyl]piperazin-1-yl}-1-azabicyclo[2.2.2]octane
• 别名: 3-{4-[(3-isobutylisoxazol-5-yl)carbonyl]piperazin-1-yl}quinuclidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.1782234
• LogD (pH = 7.4): -0.5768524
• Log P: 1.3420471
• 摩尔折射率: 98.6377 cm^3
• 极化性: 37.572586 Å^3
• 极化表面积: 52.82 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.0
• LOG S: -3.04
• 极化表面积: 52.82 Å^2
• 可自由旋转的化学键: 4