3-[(1S,5R)-3-(pyrazine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-4,5,6,7-tetrahydro-1H-indazole

• ChemBase ID: 648603
• Molecular Formular: C20H24N6O2
• Molecular Mass: 380.44356
• Monoisotopic Mass: 380.19607404
• 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/C20H24N6O2/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/h7-9,13-14H,1-6,10-12H2,(H,23,24)/t13-,14+/m0/s1
• InChIKey: IIVGMWOLUMXMTD-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]-4,5,6,7-tetrahydro-1H-indazole
• IUPAC Traditional name: 3-[(1S,5R)-3-(pyrazine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-4,5,6,7-tetrahydro-1H-indazole
• Synonyms: 3-{[(1S*,5R*)-3-(pyrazin-2-ylcarbonyl)-3,6-diazabicyclo[3.2.2]non-6-yl]carbonyl}-4,5,6,7-tetrahydro-1H-indazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.936922
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.62639624
• LogD (pH = 7.4): 0.62640023
• Log P: 0.6264004
• Molar Refractivity: 103.8863 cm^3
• Polarizability: 38.59621 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: -0.73
• LOG S: -2.66
• Polar Surface Area: 95.08 Å^2
• Rotatable Bonds: 2