4-{[(1S,5R)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl}-1-ethyl-1H-pyrrole-2-carbonitrile

• ChemBase编号: 620112
• 分子式: C22H28N4
• 平均质量: 348.48452
• 单一同位素质量: 348.23139692
• SMILES: N1([C@H]2CN(Cc3cn(c(c3)C#N)CC)C[C@@H](C1)CC2)Cc1ccccc1
• Canonical SMILES: CCn1cc(cc1C#N)CN1C[C@@H]2CC[C@H](C1)N(C2)Cc1ccccc1
• InChI: InChI=1S/C22H28N4/c1-2-25-16-20(10-22(25)11-23)13-24-12-19-8-9-21(17-24)26(15-19)14-18-6-4-3-5-7-18/h3-7,10,16,19,21H,2,8-9,12-15,17H2,1H3/t19-,21+/m0/s1
• InChIKey: FESZIZOMCCFVBU-PZJWPPBQSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[(1S,5R)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl}-1-ethyl-1H-pyrrole-2-carbonitrile
• IUPAC传统名: 4-{[(1S,5R)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl}-1-ethylpyrrole-2-carbonitrile
• 别名: 4-{[(1S*,5R*)-6-benzyl-3,6-diazabicyclo[3.2.2]non-3-yl]methyl}-1-ethyl-1H-pyrrole-2-carbonitrile

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.41226834
• LogD (pH = 7.4): 2.4950776
• Log P: 3.492787
• 摩尔折射率: 107.088 cm^3
• 极化性: 41.265965 Å^3
• 极化表面积: 35.2 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: 0
• Log P: 2.65
• LOG S: -3.26
• 极化表面积: 35.2 Å^2
• 可自由旋转的化学键: 5