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

• ChemBase编号: 313831
• 分子式: C20H23N5O2
• 平均质量: 365.42892
• 单一同位素质量: 365.185175
• SMILES: c1(nnc(o1)CN(C1CN2CCC1CC2)Cc1cnccc1)c1occc1
• Canonical SMILES: c1ccc(cn1)CN(C1CN2CCC1CC2)Cc1nnc(o1)c1ccco1
• InChI: InChI=1S/C20H23N5O2/c1-3-15(11-21-7-1)12-25(17-13-24-8-5-16(17)6-9-24)14-19-22-23-20(27-19)18-4-2-10-26-18/h1-4,7,10-11,16-17H,5-6,8-9,12-14H2
• InChIKey: GTPIDZRTQAUFCT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• Log P: 0.69
• LOG S: -0.15
• 极化表面积: 71.43 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 7
• 质子供体: 0

JChem

• 摩尔折射率: 112.7718 cm^3
• 极化性: 39.46194 Å^3
• 极化表面积: 71.43 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.4212663
• LogD (pH = 7.4): -0.62158364
• Log P: 0.93671536