(1S,5R)-6-[1-(difluoromethyl)-1H-pyrazole-3-carbonyl]-3-(3-phenylpropyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase ID: 473732
• Molecular Formular: C21H26F2N4O
• Molecular Mass: 388.4541464
• Monoisotopic Mass: 388.20746791
• SMILES: c1(nn(cc1)C(F)F)C(=O)N1[C@H]2CN(C[C@@H](C1)CC2)CCCc1ccccc1
• Canonical SMILES: FC(n1ccc(n1)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)CCCc1ccccc1)F
• InChI: InChI=1S/C21H26F2N4O/c22-21(23)27-12-10-19(24-27)20(28)26-14-17-8-9-18(26)15-25(13-17)11-4-7-16-5-2-1-3-6-16/h1-3,5-6,10,12,17-18,21H,4,7-9,11,13-15H2/t17-,18+/m0/s1
• InChIKey: BLNICOLNRCGIHT-ZWKOTPCHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-6-[1-(difluoromethyl)-1H-pyrazole-3-carbonyl]-3-(3-phenylpropyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC Traditional name: (1S,5R)-6-[1-(difluoromethyl)pyrazole-3-carbonyl]-3-(3-phenylpropyl)-3,6-diazabicyclo[3.2.2]nonane
• Synonyms: (1S*,5R*)-6-{[1-(difluoromethyl)-1H-pyrazol-3-yl]carbonyl}-3-(3-phenylpropyl)-3,6-diazabicyclo[3.2.2]nonane

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.7222071
• LogD (pH = 7.4): 2.3467379
• Log P: 3.8866155
• Molar Refractivity: 115.3102 cm^3
• Polarizability: 39.25428 Å^3
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.9
• LOG S: -3.65
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 6