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

• ChemBase编号: 534757
• 分子式: C21H26N4
• 平均质量: 334.45794
• 单一同位素质量: 334.21574685
• SMILES: c1(c([nH]c(c1)CN1[C@H]2CN(C[C@@H](C1)CC2)Cc1ccccc1)C)C#N
• Canonical SMILES: N#Cc1cc([nH]c1C)CN1C[C@H]2CC[C@@H]1CN(C2)Cc1ccccc1
• InChI: InChI=1S/C21H26N4/c1-16-19(10-22)9-20(23-16)14-25-13-18-7-8-21(25)15-24(12-18)11-17-5-3-2-4-6-17/h2-6,9,18,21,23H,7-8,11-15H2,1H3/t18-,21+/m0/s1
• InChIKey: GFHCINLATCLYEA-GHTZIAJQSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.846088
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.13899359
• LogD (pH = 7.4): 2.0946915
• Log P: 3.111864
• 摩尔折射率: 102.5924 cm^3
• 极化性: 39.423687 Å^3
• 极化表面积: 46.06 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: 3.0
• LOG S: -3.46
• 极化表面积: 46.06 Å^2
• 可自由旋转的化学键: 4