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

• ChemBase编号: 440921
• 分子式: C20H29N5O
• 平均质量: 355.47716
• 单一同位素质量: 355.23721057
• SMILES: n1c(noc1C(C)(C)C)CN(C1CN2CCC1CC2)Cc1cnccc1
• Canonical SMILES: CC(c1onc(n1)CN(C1CN2CCC1CC2)Cc1cccnc1)(C)C
• InChI: InChI=1S/C20H29N5O/c1-20(2,3)19-22-18(23-26-19)14-25(12-15-5-4-8-21-11-15)17-13-24-9-6-16(17)7-10-24/h4-5,8,11,16-17H,6-7,9-10,12-14H2,1-3H3
• InChIKey: CGNRQFIUFSEHAL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-tert-butyl-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-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-N-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-amine
• 别名: N-[(5-tert-butyl-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): -0.23640142
• LogD (pH = 7.4): 1.4567943
• Log P: 3.021255
• 摩尔折射率: 103.2966 cm^3
• 极化性: 39.582222 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: 2.33
• LOG S: -1.47
• 极化表面积: 58.29 Å^2
• 可自由旋转的化学键: 6