(1S,6R)-3-[3-(4-fluorophenoxy)propyl]-3,9-diazabicyclo[4.2.1]nonan-4-one

• ChemBase ID: 513462
• Molecular Formular: C16H21FN2O2
• Molecular Mass: 292.3485432
• Monoisotopic Mass: 292.15870614
• SMILES: C1(=O)N(C[C@H]2N[C@@H](C1)CC2)CCCOc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)OCCCN1C[C@@H]2CC[C@H](CC1=O)N2
• InChI: InChI=1S/C16H21FN2O2/c17-12-2-6-15(7-3-12)21-9-1-8-19-11-14-5-4-13(18-14)10-16(19)20/h2-3,6-7,13-14,18H,1,4-5,8-11H2/t13-,14+/m1/s1
• InChIKey: UGMSREIVDNJLLT-KGLIPLIRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,6R)-3-[3-(4-fluorophenoxy)propyl]-3,9-diazabicyclo[4.2.1]nonan-4-one
• IUPAC Traditional name: (1S,6R)-3-[3-(4-fluorophenoxy)propyl]-3,9-diazabicyclo[4.2.1]nonan-4-one
• Synonyms: (1S*,6R*)-3-[3-(4-fluorophenoxy)propyl]-3,9-diazabicyclo[4.2.1]nonan-4-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.8624681
• LogD (pH = 7.4): -1.2691514
• Log P: 1.363045
• Molar Refractivity: 77.6394 cm^3
• Polarizability: 30.373827 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.02
• LOG S: -3.06
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 5