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

• ChemBase ID: 574116
• Molecular Formular: C20H24N6O
• Molecular Mass: 364.44416
• Monoisotopic Mass: 364.20115942
• SMILES: N1(C(=O)c2nccnc2)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)c1cnccn1
• InChI: InChI=1S/C20H24N6O/c1-2-24-12-16(7-18(24)8-21)13-25-10-15-3-4-17(25)14-26(11-15)20(27)19-9-22-5-6-23-19/h5-7,9,12,15,17H,2-4,10-11,13-14H2,1H3/t15-,17-/m1/s1
• InChIKey: BVRNHVGADBCERL-NVXWUHKLSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -1.1127013
• LogD (pH = 7.4): 0.48960856
• Log P: 0.799888
• Molar Refractivity: 102.7313 cm^3
• Polarizability: 38.920925 Å^3
• Polar Surface Area: 78.05 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.15
• LOG S: -3.56
• Polar Surface Area: 78.05 Å^2
• Rotatable Bonds: 4