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

• ChemBase ID: 770683
• Molecular Formular: C20H24N4O2
• Molecular Mass: 352.43016
• Monoisotopic Mass: 352.18992603
• SMILES: c1(C(=O)N2[C@H]3CN(C(=O)C4CCC4)C[C@@H](C2)CC3)n[nH]c2c1cccc2
• Canonical SMILES: O=C(N1C[C@@H]2CC[C@H](C1)N(C2)C(=O)c1n[nH]c2c1cccc2)C1CCC1
• InChI: InChI=1S/C20H24N4O2/c25-19(14-4-3-5-14)23-10-13-8-9-15(12-23)24(11-13)20(26)18-16-6-1-2-7-17(16)21-22-18/h1-2,6-7,13-15H,3-5,8-12H2,(H,21,22)/t13-,15+/m0/s1
• InChIKey: UBYPLJPDXXVECI-DZGCQCFKSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.192792
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8486053
• LogD (pH = 7.4): 1.8479332
• Log P: 1.8486154
• Molar Refractivity: 98.7158 cm^3
• Polarizability: 38.604675 Å^3
• Polar Surface Area: 69.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.87
• LOG S: -2.51
• Polar Surface Area: 69.3 Å^2
• Rotatable Bonds: 2