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

• ChemBase编号: 341387
• 分子式: C18H25N5OS
• 平均质量: 359.489
• 单一同位素质量: 359.17798145
• SMILES: n1c(onc1CSC)CN(C1CN2CCC1CC2)Cc1cnccc1
• Canonical SMILES: CSCc1noc(n1)CN(C1CN2CCC1CC2)Cc1cccnc1
• InChI: InChI=1S/C18H25N5OS/c1-25-13-17-20-18(24-21-17)12-23(10-14-3-2-6-19-9-14)16-11-22-7-4-15(16)5-8-22/h2-3,6,9,15-16H,4-5,7-8,10-13H2,1H3
• InChIKey: XSONARWWCFBVCZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({3-[(methylsulfanyl)methyl]-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-[(methylsulfanyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)-N-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-amine
• 别名: N-({3-[(methylthio)methyl]-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): -1.4929744
• LogD (pH = 7.4): 0.25015318
• Log P: 1.7974342
• 摩尔折射率: 102.0744 cm^3
• 极化性: 39.04228 Å^3
• 极化表面积: 58.29 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.75
• LOG S: -1.01
• 极化表面积: 58.29 Å^2
• 可自由旋转的化学键: 7