(1S,5R)-3-[(4-fluorophenyl)methyl]-6-(pyridine-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase ID: 389314
• Molecular Formular: C20H22FN3O
• Molecular Mass: 339.4065832
• Monoisotopic Mass: 339.17469056
• SMILES: N1(C(=O)c2ccncc2)[C@H]2CN(C[C@@H](C1)CC2)Cc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)CN1C[C@@H]2CC[C@H](C1)N(C2)C(=O)c1ccncc1
• InChI: InChI=1S/C20H22FN3O/c21-18-4-1-15(2-5-18)11-23-12-16-3-6-19(14-23)24(13-16)20(25)17-7-9-22-10-8-17/h1-2,4-5,7-10,16,19H,3,6,11-14H2/t16-,19+/m0/s1
• InChIKey: SUMHSUZSNDTIPV-QFBILLFUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-3-[(4-fluorophenyl)methyl]-6-(pyridine-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC Traditional name: (1S,5R)-3-[(4-fluorophenyl)methyl]-6-(pyridine-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• Synonyms: (1S*,5R*)-3-(4-fluorobenzyl)-6-isonicotinoyl-3,6-diazabicyclo[3.2.2]nonane

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.22495335
• LogD (pH = 7.4): 1.9098083
• Log P: 2.3379467
• Molar Refractivity: 95.4734 cm^3
• Polarizability: 36.309067 Å^3
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.42
• LOG S: -2.89
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 3