(1S,5R)-6-[(1R,5S,6R)-3-azabicyclo[3.1.0]hexane-6-carbonyl]-3-benzoyl-3,6-diazabicyclo[3.2.2]nonane

• ChemBase ID: 363159
• Molecular Formular: C20H25N3O2
• Molecular Mass: 339.4314
• Monoisotopic Mass: 339.19467706
• SMILES: [C@H]1(C(=O)N2[C@H]3CN(C(=O)c4ccccc4)C[C@@H](C2)CC3)[C@H]2[C@@H]1CNC2
• Canonical SMILES: O=C([C@@H]1[C@@H]2[C@H]1CNC2)N1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1ccccc1
• InChI: InChI=1S/C20H25N3O2/c24-19(14-4-2-1-3-5-14)22-10-13-6-7-15(12-22)23(11-13)20(25)18-16-8-21-9-17(16)18/h1-5,13,15-18,21H,6-12H2/t13-,15+,16-,17+,18+/m0/s1
• InChIKey: VYRFHZHWWPRIOU-KTQBOKQISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-6-[(1R,5S,6R)-3-azabicyclo[3.1.0]hexane-6-carbonyl]-3-benzoyl-3,6-diazabicyclo[3.2.2]nonane
• IUPAC Traditional name: (1S,5R)-6-[(1R,5S,6R)-3-azabicyclo[3.1.0]hexane-6-carbonyl]-3-benzoyl-3,6-diazabicyclo[3.2.2]nonane
• Synonyms: (1S*,5R*)-6-[(1R*,5S*,6r)-3-azabicyclo[3.1.0]hex-6-ylcarbonyl]-3-benzoyl-3,6-diazabicyclo[3.2.2]nonane

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.843402
• LogD (pH = 7.4): -2.6754522
• Log P: 0.39599863
• Molar Refractivity: 95.4431 cm^3
• Polarizability: 36.92266 Å^3
• Polar Surface Area: 52.65 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: 0.03
• LOG S: -3.01
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 2