(1S,6R)-3-[(3-chloro-4-fluorophenyl)methyl]-3,9-diazabicyclo[4.2.1]nonane

• ChemBase ID: 379516
• Molecular Formular: C14H18ClFN2
• Molecular Mass: 268.7575232
• Monoisotopic Mass: 268.11425449
• SMILES: N1(Cc2cc(c(cc2)F)Cl)C[C@H]2N[C@@H](CC1)CC2
• Canonical SMILES: Fc1ccc(cc1Cl)CN1CC[C@@H]2N[C@H](C1)CC2
• InChI: InChI=1S/C14H18ClFN2/c15-13-7-10(1-4-14(13)16)8-18-6-5-11-2-3-12(9-18)17-11/h1,4,7,11-12,17H,2-3,5-6,8-9H2/t11-,12+/m1/s1
• InChIKey: KDHVDWOJHBWUNU-NEPJUHHUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,6R)-3-[(3-chloro-4-fluorophenyl)methyl]-3,9-diazabicyclo[4.2.1]nonane
• IUPAC Traditional name: (1S,6R)-3-[(3-chloro-4-fluorophenyl)methyl]-3,9-diazabicyclo[4.2.1]nonane
• Synonyms: (1S*,6R*)-3-(3-chloro-4-fluorobenzyl)-3,9-diazabicyclo[4.2.1]nonane

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.6324909
• LogD (pH = 7.4): -0.37342224
• Log P: 2.7107522
• Molar Refractivity: 72.1241 cm^3
• Polarizability: 28.202084 Å^3
• Polar Surface Area: 15.27 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.87
• LOG S: -2.6
• Polar Surface Area: 15.27 Å^2
• Rotatable Bonds: 2