(1S,4S)-2-(3-chlorophenyl)-5-[(2R)-oxolane-2-carbonyl]-2,5-diazabicyclo[2.2.1]heptan-3-one

• ChemBase ID: 593981
• Molecular Formular: C16H17ClN2O3
• Molecular Mass: 320.77078
• Monoisotopic Mass: 320.09277009
• SMILES: N1([C@@H]2C(=O)N([C@@H](C2)C1)c1cc(Cl)ccc1)C(=O)[C@@H]1OCCC1
• Canonical SMILES: Clc1cccc(c1)N1[C@@H]2CN([C@H](C1=O)C2)C(=O)[C@H]1CCCO1
• InChI: InChI=1S/C16H17ClN2O3/c17-10-3-1-4-11(7-10)19-12-8-13(15(19)20)18(9-12)16(21)14-5-2-6-22-14/h1,3-4,7,12-14H,2,5-6,8-9H2/t12-,13-,14+/m0/s1
• InChIKey: GZBKKFMWZAWZGM-MELADBBJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,4S)-2-(3-chlorophenyl)-5-[(2R)-oxolane-2-carbonyl]-2,5-diazabicyclo[2.2.1]heptan-3-one
• IUPAC Traditional name: (1S,4S)-2-(3-chlorophenyl)-5-[(2R)-oxolane-2-carbonyl]-2,5-diazabicyclo[2.2.1]heptan-3-one
• Synonyms: (1S,4S)-2-(3-chlorophenyl)-5-[(2R)-tetrahydro-2-furanylcarbonyl]-2,5-diazabicyclo[2.2.1]heptan-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.16042
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.2297251
• LogD (pH = 7.4): 1.2297251
• Log P: 1.2297251
• Molar Refractivity: 80.6245 cm^3
• Polarizability: 31.589739 Å^3
• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 0.88
• LOG S: -2.29
• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 2