3-[(1S,5R)-3-(pyrazine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-1H-indazole

• ChemBase ID: 664303
• Molecular Formular: C20H20N6O2
• Molecular Mass: 376.4118
• Monoisotopic Mass: 376.16477391
• SMILES: c1(C(=O)N2[C@H]3CN(C(=O)c4nccnc4)C[C@@H](C2)CC3)n[nH]c2c1cccc2
• Canonical SMILES: O=C(c1n[nH]c2c1cccc2)N1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1cnccn1
• InChI: InChI=1S/C20H20N6O2/c27-19(17-9-21-7-8-22-17)25-10-13-5-6-14(12-25)26(11-13)20(28)18-15-3-1-2-4-16(15)23-24-18/h1-4,7-9,13-14H,5-6,10-12H2,(H,23,24)/t13-,14+/m0/s1
• InChIKey: GGPHUSLFIGIJIS-UONOGXRCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(1S,5R)-3-(pyrazine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-1H-indazole
• IUPAC Traditional name: 3-[(1S,5R)-3-(pyrazine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-1H-indazole
• Synonyms: 3-{[(1S*,5R*)-3-(pyrazin-2-ylcarbonyl)-3,6-diazabicyclo[3.2.2]non-6-yl]carbonyl}-1H-indazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.192792
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.42892134
• LogD (pH = 7.4): 0.42824826
• Log P: 0.4289304
• Molar Refractivity: 102.7003 cm^3
• Polarizability: 39.570766 Å^3
• Polar Surface Area: 95.08 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.92
• LOG S: -2.47
• Polar Surface Area: 95.08 Å^2
• Rotatable Bonds: 2