1-[(1S,5R)-3-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-(5-methyl-1H-pyrazol-1-yl)ethan-1-one

• ChemBase ID: 848700
• Molecular Formular: C20H25FN4O
• Molecular Mass: 356.4371032
• Monoisotopic Mass: 356.20123966
• SMILES: N1(C(=O)Cn2nccc2C)[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)Cn1nccc1C
• InChI: InChI=1S/C20H25FN4O/c1-15-8-9-22-25(15)14-20(26)24-12-17-4-7-19(24)13-23(11-17)10-16-2-5-18(21)6-3-16/h2-3,5-6,8-9,17,19H,4,7,10-14H2,1H3/t17-,19+/m0/s1
• InChIKey: OYMYZSYKNWTJHB-PKOBYXMFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(1S,5R)-3-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-(5-methyl-1H-pyrazol-1-yl)ethan-1-one
• IUPAC Traditional name: 1-[(1S,5R)-3-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-(5-methylpyrazol-1-yl)ethanone
• Synonyms: (1S*,5R*)-3-(4-fluorobenzyl)-6-[(5-methyl-1H-pyrazol-1-yl)acetyl]-3,6-diazabicyclo[3.2.2]nonane

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.4262049
• LogD (pH = 7.4): 1.3334613
• Log P: 2.0034409
• Molar Refractivity: 110.5118 cm^3
• Polarizability: 37.84446 Å^3
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.51
• LOG S: -3.94
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 4