(1S,5R)-6-[(1-ethyl-1H-pyrazol-4-yl)methyl]-3-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane

• ChemBase ID: 573466
• Molecular Formular: C20H27FN4
• Molecular Mass: 342.4535832
• Monoisotopic Mass: 342.2219751
• SMILES: N1([C@H]2CN(C[C@@H](C1)CC2)Cc1ccc(F)cc1)Cc1cn(nc1)CC
• Canonical SMILES: CCn1ncc(c1)CN1C[C@H]2CC[C@@H]1CN(C2)Cc1ccc(cc1)F
• InChI: InChI=1S/C20H27FN4/c1-2-25-14-18(9-22-25)13-24-12-17-5-8-20(24)15-23(11-17)10-16-3-6-19(21)7-4-16/h3-4,6-7,9,14,17,20H,2,5,8,10-13,15H2,1H3/t17-,20+/m0/s1
• InChIKey: DDUFAZDETXLXRI-FXAWDEMLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-6-[(1-ethyl-1H-pyrazol-4-yl)methyl]-3-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• IUPAC Traditional name: (1S,5R)-6-[(1-ethylpyrazol-4-yl)methyl]-3-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• Synonyms: (1S*,5R*)-6-[(1-ethyl-1H-pyrazol-4-yl)methyl]-3-(4-fluorobenzyl)-3,6-diazabicyclo[3.2.2]nonane

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.030719815
• LogD (pH = 7.4): 2.0147102
• Log P: 2.9836915
• Molar Refractivity: 110.9532 cm^3
• Polarizability: 38.144768 Å^3
• Polar Surface Area: 24.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.1
• LOG S: -2.48
• Polar Surface Area: 24.3 Å^2
• Rotatable Bonds: 5