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

• ChemBase编号: 681690
• 分子式: C21H29N5O
• 平均质量: 367.48786
• 单一同位素质量: 367.23721057
• SMILES: n1c(noc1C1CCCC1)CN(C1CN2CCC1CC2)Cc1cnccc1
• Canonical SMILES: C1CCC(C1)c1onc(n1)CN(C1CN2CCC1CC2)Cc1cccnc1
• InChI: InChI=1S/C21H29N5O/c1-2-6-18(5-1)21-23-20(24-27-21)15-26(13-16-4-3-9-22-12-16)19-14-25-10-7-17(19)8-11-25/h3-4,9,12,17-19H,1-2,5-8,10-11,13-15H2
• InChIKey: NJKRYQJPJVHYIE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-cyclopentyl-1,2,4-oxadiazol-3-yl)methyl]-N-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-amine
• IUPAC传统名: N-[(5-cyclopentyl-1,2,4-oxadiazol-3-yl)methyl]-N-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-amine
• 别名: N-[(5-cyclopentyl-1,2,4-oxadiazol-3-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): -0.45637462
• LogD (pH = 7.4): 1.2368735
• Log P: 2.801385
• 摩尔折射率: 106.1954 cm^3
• 极化性: 40.69568 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: 2.6
• LOG S: -1.79
• 极化表面积: 58.29 Å^2
• 可自由旋转的化学键: 6