N-[(dimethyl-1,2-oxazol-4-yl)methyl]-N-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-amine

• ChemBase编号: 482721
• 分子式: C19H26N4O
• 平均质量: 326.43594
• 单一同位素质量: 326.21066147
• SMILES: c1(CN(C2CN3CCC2CC3)Cc2cnccc2)c(onc1C)C
• Canonical SMILES: Cc1onc(c1CN(C1CN2CCC1CC2)Cc1cccnc1)C
• InChI: InChI=1S/C19H26N4O/c1-14-18(15(2)24-21-14)12-23(11-16-4-3-7-20-10-16)19-13-22-8-5-17(19)6-9-22/h3-4,7,10,17,19H,5-6,8-9,11-13H2,1-2H3
• InChIKey: KHWXMEPNPMXQHF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(dimethyl-1,2-oxazol-4-yl)methyl]-N-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-amine
• IUPAC传统名: N-[(dimethyl-1,2-oxazol-4-yl)methyl]-N-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-amine
• 别名: N-[(3,5-dimethyl-4-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): -2.2394798
• LogD (pH = 7.4): -0.13254131
• Log P: 1.4925692
• 摩尔折射率: 96.2099 cm^3
• 极化性: 36.693954 Å^3
• 极化表面积: 45.4 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.77
• LOG S: -0.78
• 极化表面积: 45.4 Å^2
• 可自由旋转的化学键: 5