(1S,6R)-3-(5-fluoro-2-methoxybenzoyl)-3,9-diazabicyclo[4.2.1]nonane

• ChemBase ID: 829477
• Molecular Formular: C15H19FN2O2
• Molecular Mass: 278.3219632
• Monoisotopic Mass: 278.14305608
• SMILES: C(=O)(c1c(ccc(c1)F)OC)N1C[C@H]2N[C@@H](CC1)CC2
• Canonical SMILES: COc1ccc(cc1C(=O)N1CC[C@@H]2N[C@H](C1)CC2)F
• InChI: InChI=1S/C15H19FN2O2/c1-20-14-5-2-10(16)8-13(14)15(19)18-7-6-11-3-4-12(9-18)17-11/h2,5,8,11-12,17H,3-4,6-7,9H2,1H3/t11-,12+/m1/s1
• InChIKey: MMQQOCZGTVABGT-NEPJUHHUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,6R)-3-(5-fluoro-2-methoxybenzoyl)-3,9-diazabicyclo[4.2.1]nonane
• IUPAC Traditional name: (1S,6R)-3-(5-fluoro-2-methoxybenzoyl)-3,9-diazabicyclo[4.2.1]nonane
• Synonyms: (1S*,6R*)-3-(5-fluoro-2-methoxybenzoyl)-3,9-diazabicyclo[4.2.1]nonane

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.9306897
• LogD (pH = 7.4): -1.6248975
• Log P: 1.3056319
• Molar Refractivity: 74.1116 cm^3
• Polarizability: 28.329975 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.35
• LOG S: -2.38
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 2