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

• ChemBase ID: 744724
• Molecular Formular: C22H26N4O
• Molecular Mass: 362.46804
• Monoisotopic Mass: 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

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[(1R,5R)-3-benzoyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}-1-ethyl-1H-pyrrole-2-carbonitrile
• IUPAC Traditional name: 4-{[(1R,5R)-3-benzoyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}-1-ethylpyrrole-2-carbonitrile
• Synonyms: 4-{[(1R*,5R*)-3-benzoyl-3,6-diazabicyclo[3.2.2]non-6-yl]methyl}-1-ethyl-1H-pyrrole-2-carbonitrile

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.7134384
• LogD (pH = 7.4): 2.404638
• Log P: 2.8493826
• Molar Refractivity: 107.4171 cm^3
• Polarizability: 40.69796 Å^3
• Polar Surface Area: 52.27 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.71
• LOG S: -3.57
• Polar Surface Area: 52.27 Å^2
• Rotatable Bonds: 4