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

• ChemBase编号: 744724
• 分子式: C22H26N4O
• 平均质量: 362.46804
• 单一同位素质量: 362.21066147
• SMILES: N1(C(=O)c2ccccc2)C[C@@H]2N(Cc3cn(c(c3)C#N)CC)C[C@H](C1)CC2
• Canonical SMILES: N#Cc1cc(cn1CC)CN1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1ccccc1
• InChI: InChI=1S/C22H26N4O/c1-2-24-14-18(10-21(24)11-23)15-25-12-17-8-9-20(25)16-26(13-17)22(27)19-6-4-3-5-7-19/h3-7,10,14,17,20H,2,8-9,12-13,15-16H2,1H3/t17-,20-/m1/s1
• InChIKey: BWIKBBGBXVLONM-YLJYHZDGSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[(1R,5R)-3-benzoyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}-1-ethyl-1H-pyrrole-2-carbonitrile
• IUPAC传统名: 4-{[(1R,5R)-3-benzoyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}-1-ethylpyrrole-2-carbonitrile
• 别名: 4-{[(1R*,5R*)-3-benzoyl-3,6-diazabicyclo[3.2.2]non-6-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): 0.7134384
• LogD (pH = 7.4): 2.404638
• Log P: 2.8493826
• 摩尔折射率: 107.4171 cm^3
• 极化性: 40.69796 Å^3
• 极化表面积: 52.27 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: 0
• Log P: 1.71
• LOG S: -3.57
• 极化表面积: 52.27 Å^2
• 可自由旋转的化学键: 4