(1S,5R)-6-benzyl-3-(2-chloro-5-fluorobenzoyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase ID: 863029
• Molecular Formular: C21H20ClFN2O2
• Molecular Mass: 386.8471032
• Monoisotopic Mass: 386.11973379
• SMILES: N1(C(=O)[C@@H]2CN(C(=O)c3c(ccc(c3)F)Cl)C[C@H]1CC2)Cc1ccccc1
• Canonical SMILES: Fc1ccc(c(c1)C(=O)N1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1ccccc1)Cl
• InChI: InChI=1S/C21H20ClFN2O2/c22-19-9-7-16(23)10-18(19)21(27)24-12-15-6-8-17(13-24)25(20(15)26)11-14-4-2-1-3-5-14/h1-5,7,9-10,15,17H,6,8,11-13H2/t15-,17+/m0/s1
• InChIKey: RZBSIQZACMBNNB-DOTOQJQBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-6-benzyl-3-(2-chloro-5-fluorobenzoyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC Traditional name: (1S,5R)-6-benzyl-3-(2-chloro-5-fluorobenzoyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• Synonyms: (1S*,5R*)-6-benzyl-3-(2-chloro-5-fluorobenzoyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.5001276
• LogD (pH = 7.4): 3.5001278
• Log P: 3.5001278
• Molar Refractivity: 102.1083 cm^3
• Polarizability: 38.814873 Å^3
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 3.16
• LOG S: -4.72
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 3