(1R,5S)-6-[(1-propyl-1H-imidazol-2-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 719957
• 分子式: C14H24N4
• 平均质量: 248.36716
• 单一同位素质量: 248.20009679
• SMILES: N1(Cc2n(ccn2)CCC)C[C@@H]2CC[C@H]1CNC2
• Canonical SMILES: CCCn1ccnc1CN1C[C@H]2CNC[C@@H]1CC2
• InChI: InChI=1S/C14H24N4/c1-2-6-17-7-5-16-14(17)11-18-10-12-3-4-13(18)9-15-8-12/h5,7,12-13,15H,2-4,6,8-11H2,1H3/t12-,13+/m1/s1
• InChIKey: QEHSIIKPTXFNOU-OLZOCXBDSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5S)-6-[(1-propyl-1H-imidazol-2-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1R,5S)-6-[(1-propylimidazol-2-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1R*,5S*)-6-[(1-propyl-1H-imidazol-2-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.7738833
• LogD (pH = 7.4): -1.6592048
• Log P: 1.0065032
• 摩尔折射率: 73.6286 cm^3
• 极化性: 28.916319 Å^3
• 极化表面积: 33.09 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.65
• LOG S: -1.41
• 极化表面积: 33.09 Å^2
• 可自由旋转的化学键: 4