N-{[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]methyl}-N-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-amine

• ChemBase编号: 448089
• 分子式: C19H27N5O
• 平均质量: 341.45058
• 单一同位素质量: 341.22156051
• SMILES: n1c(noc1CN(C1CN2CCC1CC2)Cc1cnccc1)C(C)C
• Canonical SMILES: CC(c1noc(n1)CN(C1CN2CCC1CC2)Cc1cccnc1)C
• InChI: InChI=1S/C19H27N5O/c1-14(2)19-21-18(25-22-19)13-24(11-15-4-3-7-20-10-15)17-12-23-8-5-16(17)6-9-23/h3-4,7,10,14,16-17H,5-6,8-9,11-13H2,1-2H3
• InChIKey: LFJKMOOSKUFRAB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]methyl}-N-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-amine
• IUPAC传统名: N-[(3-isopropyl-1,2,4-oxadiazol-5-yl)methyl]-N-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-amine
• 别名: N-[(3-isopropyl-1,2,4-oxadiazol-5-yl)methyl]-N-(3-pyridinylmethyl)quinuclidin-3-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.86502695
• LogD (pH = 7.4): 0.8823289
• Log P: 2.4313407
• 摩尔折射率: 98.7956 cm^3
• 极化性: 37.740902 Å^3
• 极化表面积: 58.29 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: 6
• 质子供体: 0
• Log P: 1.98
• LOG S: -1.07
• 极化表面积: 58.29 Å^2
• 可自由旋转的化学键: 6