N-[(3-ethyl-1,2-oxazol-5-yl)methyl]-N-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-amine

• ChemBase编号: 699619
• 分子式: C19H26N4O
• 平均质量: 326.43594
• 单一同位素质量: 326.21066147
• SMILES: N(C1CN2CCC1CC2)(Cc1onc(c1)CC)Cc1cnccc1
• Canonical SMILES: CCc1noc(c1)CN(C1CN2CCC1CC2)Cc1cccnc1
• InChI: InChI=1S/C19H26N4O/c1-2-17-10-18(24-21-17)13-23(12-15-4-3-7-20-11-15)19-14-22-8-5-16(19)6-9-22/h3-4,7,10-11,16,19H,2,5-6,8-9,12-14H2,1H3
• InChIKey: YVYFEAPMXNBAJF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-ethyl-1,2-oxazol-5-yl)methyl]-N-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-amine
• IUPAC传统名: N-[(3-ethyl-1,2-oxazol-5-yl)methyl]-N-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-amine
• 别名: N-[(3-ethyl-5-isoxazolyl)methyl]-N-(3-pyridinylmethyl)quinuclidin-3-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.6790785
• LogD (pH = 7.4): 0.32317525
• Log P: 1.9135448
• 摩尔折射率: 95.5646 cm^3
• 极化性: 36.772217 Å^3
• 极化表面积: 45.4 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.84
• LOG S: -0.84
• 极化表面积: 45.4 Å^2
• 可自由旋转的化学键: 6