(1S,5R)-N-(2,4-difluorophenyl)-3-(pyridine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide

• ChemBase ID: 744939
• Molecular Formular: C20H20F2N4O2
• Molecular Mass: 386.3952064
• Monoisotopic Mass: 386.15543234
• SMILES: N1(C(=O)c2ncccc2)C[C@@H]2N(C(=O)Nc3c(cc(cc3)F)F)C[C@H](C1)CC2
• Canonical SMILES: Fc1ccc(c(c1)F)NC(=O)N1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1ccccn1
• InChI: InChI=1S/C20H20F2N4O2/c21-14-5-7-17(16(22)9-14)24-20(28)26-11-13-4-6-15(26)12-25(10-13)19(27)18-3-1-2-8-23-18/h1-3,5,7-9,13,15H,4,6,10-12H2,(H,24,28)/t13-,15+/m0/s1
• InChIKey: XXROYXOBBASALG-DZGCQCFKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-N-(2,4-difluorophenyl)-3-(pyridine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide
• IUPAC Traditional name: (1S,5R)-N-(2,4-difluorophenyl)-3-(pyridine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide
• Synonyms: (1S*,5R*)-N-(2,4-difluorophenyl)-3-(pyridin-2-ylcarbonyl)-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.50871
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.2766032
• LogD (pH = 7.4): 2.2765868
• Log P: 2.276619
• Molar Refractivity: 100.1082 cm^3
• Polarizability: 36.915768 Å^3
• Polar Surface Area: 65.54 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: 0.99
• LOG S: -2.86
• Polar Surface Area: 65.54 Å^2
• Rotatable Bonds: 2