3-chloro-5-[(1S,5R)-3-(pyrazin-2-yl)-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-1,2-dihydropyridin-2-one

• ChemBase ID: 676047
• Molecular Formular: C17H18ClN5O2
• Molecular Mass: 359.81012
• Monoisotopic Mass: 359.11490252
• SMILES: c1(C(=O)N2[C@H]3CN(c4nccnc4)C[C@@H](C2)CC3)cc(c(=O)[nH]c1)Cl
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)c1cnccn1)c1c[nH]c(=O)c(c1)Cl
• InChI: InChI=1S/C17H18ClN5O2/c18-14-5-12(6-21-16(14)24)17(25)23-9-11-1-2-13(23)10-22(8-11)15-7-19-3-4-20-15/h3-7,11,13H,1-2,8-10H2,(H,21,24)/t11-,13+/m0/s1
• InChIKey: KGQURHZJJJTIIZ-WCQYABFASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-5-[(1S,5R)-3-(pyrazin-2-yl)-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-1,2-dihydropyridin-2-one
• IUPAC Traditional name: 3-chloro-5-[(1S,5R)-3-(pyrazin-2-yl)-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-1H-pyridin-2-one
• Synonyms: 3-chloro-5-{[(1S*,5R*)-3-(2-pyrazinyl)-3,6-diazabicyclo[3.2.2]non-6-yl]carbonyl}-2(1H)-pyridinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.242596
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.22036886
• LogD (pH = 7.4): 0.21506351
• Log P: 0.22054955
• Molar Refractivity: 94.8211 cm^3
• Polarizability: 35.284737 Å^3
• Polar Surface Area: 78.43 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.71
• LOG S: -2.53
• Polar Surface Area: 82.19 Å^2
• Rotatable Bonds: 2