(1S,5R)-6-(cyclopropylmethyl)-3-{[1-(2-fluorophenyl)-1H-pyrazol-4-yl]methyl}-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase ID: 604464
• Molecular Formular: C21H25FN4O
• Molecular Mass: 368.4478032
• Monoisotopic Mass: 368.20123966
• SMILES: N1(C(=O)[C@@H]2CN(C[C@H]1CC2)Cc1cn(nc1)c1c(F)cccc1)CC1CC1
• Canonical SMILES: O=C1[C@H]2CC[C@@H](N1CC1CC1)CN(C2)Cc1cnn(c1)c1ccccc1F
• InChI: InChI=1S/C21H25FN4O/c22-19-3-1-2-4-20(19)26-12-16(9-23-26)10-24-13-17-7-8-18(14-24)25(21(17)27)11-15-5-6-15/h1-4,9,12,15,17-18H,5-8,10-11,13-14H2/t17-,18+/m0/s1
• InChIKey: BMAROFZTSNTHIQ-ZWKOTPCHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-6-(cyclopropylmethyl)-3-{[1-(2-fluorophenyl)-1H-pyrazol-4-yl]methyl}-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC Traditional name: (1S,5R)-6-(cyclopropylmethyl)-3-{[1-(2-fluorophenyl)pyrazol-4-yl]methyl}-3,6-diazabicyclo[3.2.2]nonan-7-one
• Synonyms: (1S*,5R*)-6-(cyclopropylmethyl)-3-{[1-(2-fluorophenyl)-1H-pyrazol-4-yl]methyl}-3,6-diazabicyclo[3.2.2]nonan-7-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.6023106
• LogD (pH = 7.4): 2.2739449
• Log P: 2.68141
• Molar Refractivity: 102.6655 cm^3
• Polarizability: 39.708466 Å^3
• Polar Surface Area: 41.37 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: 2.77
• LOG S: -4.25
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 5