(1S,5R)-N-(3-chlorophenyl)-7-oxo-6-propyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

• ChemBase ID: 445011
• Molecular Formular: C17H22ClN3O2
• Molecular Mass: 335.82848
• Monoisotopic Mass: 335.14005464
• SMILES: C1(=O)N([C@H]2CN(C(=O)Nc3cc(Cl)ccc3)C[C@@H]1CC2)CCC
• Canonical SMILES: CCCN1[C@@H]2CC[C@H](C1=O)CN(C2)C(=O)Nc1cccc(c1)Cl
• InChI: InChI=1S/C17H22ClN3O2/c1-2-8-21-15-7-6-12(16(21)22)10-20(11-15)17(23)19-14-5-3-4-13(18)9-14/h3-5,9,12,15H,2,6-8,10-11H2,1H3,(H,19,23)/t12-,15+/m0/s1
• InChIKey: CHAYCGYBMGISIQ-SWLSCSKDSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.084135
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.5658073
• LogD (pH = 7.4): 2.5658066
• Log P: 2.5658076
• Molar Refractivity: 91.0132 cm^3
• Polarizability: 34.564796 Å^3
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.71
• LOG S: -3.96
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 3