(1R,5S)-N-(1H-indazol-7-yl)-7-oxo-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

• ChemBase ID: 751015
• Molecular Formular: C15H17N5O2
• Molecular Mass: 299.32778
• Monoisotopic Mass: 299.13822481
• SMILES: N1(C(=O)Nc2c3[nH]ncc3ccc2)C[C@@H]2C(=O)N[C@H](C1)CC2
• Canonical SMILES: O=C(N1C[C@@H]2CC[C@H](C1)C(=O)N2)Nc1cccc2c1[nH]nc2
• InChI: InChI=1S/C15H17N5O2/c21-14-10-4-5-11(17-14)8-20(7-10)15(22)18-12-3-1-2-9-6-16-19-13(9)12/h1-3,6,10-11H,4-5,7-8H2,(H,16,19)(H,17,21)(H,18,22)/t10-,11+/m1/s1
• InChIKey: GXVCFVGHQWPMIB-MNOVXSKESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,5S)-N-(1H-indazol-7-yl)-7-oxo-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• IUPAC Traditional name: (1R,5S)-N-(1H-indazol-7-yl)-7-oxo-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• Synonyms: (1R*,5S*)-N-1H-indazol-7-yl-7-oxo-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.485084
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 0.18178816
• LogD (pH = 7.4): 0.1814702
• Log P: 0.18181834
• Molar Refractivity: 82.0542 cm^3
• Polarizability: 31.465435 Å^3
• Polar Surface Area: 90.12 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: -0.83
• LOG S: -1.98
• Polar Surface Area: 90.12 Å^2
• Rotatable Bonds: 1