(1S,6R)-4-oxo-N-[2-(1H-pyrazol-1-yl)phenyl]-3,9-diazabicyclo[4.2.1]nonane-9-carboxamide

• ChemBase ID: 648914
• Molecular Formular: C17H19N5O2
• Molecular Mass: 325.36506
• Monoisotopic Mass: 325.15387487
• SMILES: C(=O)(N1[C@H]2CC(=O)NC[C@@H]1CC2)Nc1c(n2nccc2)cccc1
• Canonical SMILES: O=C1NC[C@H]2N([C@@H](C1)CC2)C(=O)Nc1ccccc1n1cccn1
• InChI: InChI=1S/C17H19N5O2/c23-16-10-12-6-7-13(11-18-16)22(12)17(24)20-14-4-1-2-5-15(14)21-9-3-8-19-21/h1-5,8-9,12-13H,6-7,10-11H2,(H,18,23)(H,20,24)/t12-,13+/m1/s1
• InChIKey: SZEIGYACRVCNOG-OLZOCXBDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,6R)-4-oxo-N-[2-(1H-pyrazol-1-yl)phenyl]-3,9-diazabicyclo[4.2.1]nonane-9-carboxamide
• IUPAC Traditional name: (1S,6R)-4-oxo-N-[2-(pyrazol-1-yl)phenyl]-3,9-diazabicyclo[4.2.1]nonane-9-carboxamide
• Synonyms: (1S*,6R*)-4-oxo-N-[2-(1H-pyrazol-1-yl)phenyl]-3,9-diazabicyclo[4.2.1]nonane-9-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.426885
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.89606214
• LogD (pH = 7.4): 0.89611286
• Log P: 0.89611745
• Molar Refractivity: 90.1681 cm^3
• Polarizability: 34.23446 Å^3
• Polar Surface Area: 79.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: -0.1
• LOG S: -2.8
• Polar Surface Area: 79.26 Å^2
• Rotatable Bonds: 2