(1S,5R)-3-(4-chloro-3-fluorobenzoyl)-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase ID: 625444
• Molecular Formular: C17H20ClFN2O2
• Molecular Mass: 338.8043032
• Monoisotopic Mass: 338.11973379
• SMILES: N1(C(=O)c2cc(c(cc2)Cl)F)C[C@H]2C(=O)N([C@@H](C1)CC2)CCC
• Canonical SMILES: CCCN1[C@@H]2CC[C@H](C1=O)CN(C2)C(=O)c1ccc(c(c1)F)Cl
• InChI: InChI=1S/C17H20ClFN2O2/c1-2-7-21-13-5-3-12(17(21)23)9-20(10-13)16(22)11-4-6-14(18)15(19)8-11/h4,6,8,12-13H,2-3,5,7,9-10H2,1H3/t12-,13+/m0/s1
• InChIKey: JZPSASDQDWVBCS-QWHCGFSZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-3-(4-chloro-3-fluorobenzoyl)-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC Traditional name: (1S,5R)-3-(4-chloro-3-fluorobenzoyl)-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one
• Synonyms: (1S*,5R*)-3-(4-chloro-3-fluorobenzoyl)-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.6549845
• LogD (pH = 7.4): 2.654985
• Log P: 2.654985
• Molar Refractivity: 86.7683 cm^3
• Polarizability: 32.972588 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: 2.34
• LOG S: -3.67
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 3