(1S,5R)-3-benzyl-6-[(2-butyl-1H-imidazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 315996
• 分子式: C22H32N4
• 平均质量: 352.51628
• 单一同位素质量: 352.26269704
• SMILES: N1([C@H]2CN(C[C@@H](C1)CC2)Cc1ccccc1)Cc1nc([nH]c1)CCCC
• Canonical SMILES: CCCCc1[nH]cc(n1)CN1C[C@H]2CC[C@@H]1CN(C2)Cc1ccccc1
• InChI: InChI=1S/C22H32N4/c1-2-3-9-22-23-12-20(24-22)16-26-15-19-10-11-21(26)17-25(14-19)13-18-7-5-4-6-8-18/h4-8,12,19,21H,2-3,9-11,13-17H2,1H3,(H,23,24)/t19-,21+/m0/s1
• InChIKey: POJJEZQSIKYCMO-PZJWPPBQSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-benzyl-6-[(2-butyl-1H-imidazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-3-benzyl-6-[(2-butyl-1H-imidazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-3-benzyl-6-[(2-butyl-1H-imidazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• Acid pKa: 13.286498
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.036691763
• LogD (pH = 7.4): 2.6749134
• Log P: 3.7320611
• 摩尔折射率: 107.787 cm^3
• 极化性: 42.22861 Å^3
• 极化表面积: 35.16 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: 3
• 质子供体: 1
• Log P: 2.57
• LOG S: -2.96
• 极化表面积: 35.16 Å^2
• 可自由旋转的化学键: 7