N'-{1-azabicyclo[2.2.2]octan-3-yl}-N-cyclopentylbutanediamide

• ChemBase编号: 360616
• 分子式: C16H27N3O2
• 平均质量: 293.40448
• 单一同位素质量: 293.21032712
• SMILES: C1(NC(=O)CCC(=O)NC2CCCC2)CN2CCC1CC2
• Canonical SMILES: O=C(NC1CN2CCC1CC2)CCC(=O)NC1CCCC1
• InChI: InChI=1S/C16H27N3O2/c20-15(17-13-3-1-2-4-13)5-6-16(21)18-14-11-19-9-7-12(14)8-10-19/h12-14H,1-11H2,(H,17,20)(H,18,21)
• InChIKey: WJTAPGAKCCSIKW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N'-{1-azabicyclo[2.2.2]octan-3-yl}-N-cyclopentylbutanediamide
• IUPAC传统名: N'-{1-azabicyclo[2.2.2]octan-3-yl}-N-cyclopentylsuccinamide
• 别名: N-1-azabicyclo[2.2.2]oct-3-yl-N'-cyclopentylsuccinamide

理论计算性质

JChem

• Acid pKa: 15.539699
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -2.3626451
• LogD (pH = 7.4): -0.5927036
• Log P: 0.1653348
• 摩尔折射率: 81.3583 cm^3
• 极化性: 31.964077 Å^3
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.88
• LOG S: -2.09
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 5