(1S,5R)-6-[(2-fluoro-5-methylphenyl)methyl]-3-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane

• ChemBase ID: 756607
• Molecular Formular: C22H26F2N2
• Molecular Mass: 356.4520464
• Monoisotopic Mass: 356.20640528
• SMILES: N1(Cc2c(ccc(c2)C)F)[C@H]2CN(C[C@@H](C1)CC2)Cc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)CN1C[C@@H]2CC[C@H](C1)N(C2)Cc1cc(C)ccc1F
• InChI: InChI=1S/C22H26F2N2/c1-16-2-9-22(24)19(10-16)14-26-13-18-5-8-21(26)15-25(12-18)11-17-3-6-20(23)7-4-17/h2-4,6-7,9-10,18,21H,5,8,11-15H2,1H3/t18-,21+/m0/s1
• InChIKey: JRFUSMIRKJETKB-GHTZIAJQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-6-[(2-fluoro-5-methylphenyl)methyl]-3-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• IUPAC Traditional name: (1S,5R)-6-[(2-fluoro-5-methylphenyl)methyl]-3-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• Synonyms: (1S*,5R*)-3-(4-fluorobenzyl)-6-(2-fluoro-5-methylbenzyl)-3,6-diazabicyclo[3.2.2]nonane

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.8698169
• LogD (pH = 7.4): 3.9010994
• Log P: 4.855147
• Molar Refractivity: 102.5588 cm^3
• Polarizability: 39.148006 Å^3
• Polar Surface Area: 6.48 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: 4.13
• LOG S: -4.32
• Polar Surface Area: 6.48 Å^2
• Rotatable Bonds: 4