(1S,5R)-3-[(2-chloro-5-fluorophenyl)methyl]-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase ID: 702978
• Molecular Formular: C17H22ClFN2O
• Molecular Mass: 324.8207832
• Monoisotopic Mass: 324.14046923
• SMILES: C1(=O)N([C@H]2CN(C[C@@H]1CC2)Cc1c(ccc(c1)F)Cl)CCC
• Canonical SMILES: CCCN1[C@@H]2CC[C@H](C1=O)CN(C2)Cc1cc(F)ccc1Cl
• InChI: InChI=1S/C17H22ClFN2O/c1-2-7-21-15-5-3-12(17(21)22)9-20(11-15)10-13-8-14(19)4-6-16(13)18/h4,6,8,12,15H,2-3,5,7,9-11H2,1H3/t12-,15+/m0/s1
• InChIKey: DPACCMBPUOXUBA-SWLSCSKDSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.0422993
• LogD (pH = 7.4): 2.7680275
• Log P: 3.2983892
• Molar Refractivity: 86.4392 cm^3
• Polarizability: 33.403378 Å^3
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 3.23
• LOG S: -4.33
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 4