(1R,5S,8S)-3-[(5-chloro-3-ethyl-1-methyl-1H-pyrazol-4-yl)methyl]-8-methoxy-3-azabicyclo[3.2.1]octane

• ChemBase ID: 792381
• Molecular Formular: C15H24ClN3O
• Molecular Mass: 297.82356
• Monoisotopic Mass: 297.16079008
• SMILES: c1(c(n(nc1CC)C)Cl)CN1C[C@@H]2[C@@H]([C@H](C1)CC2)OC
• Canonical SMILES: CO[C@@H]1[C@H]2CC[C@@H]1CN(C2)Cc1c(CC)nn(c1Cl)C
• InChI: InChI=1S/C15H24ClN3O/c1-4-13-12(15(16)18(2)17-13)9-19-7-10-5-6-11(8-19)14(10)20-3/h10-11,14H,4-9H2,1-3H3/t10-,11+,14+
• InChIKey: XWBYZPJHYQOTNH-YABSGUDNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,5S,8S)-3-[(5-chloro-3-ethyl-1-methyl-1H-pyrazol-4-yl)methyl]-8-methoxy-3-azabicyclo[3.2.1]octane
• IUPAC Traditional name: (1R,5S,8S)-3-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]-8-methoxy-3-azabicyclo[3.2.1]octane
• Synonyms: (8-syn)-3-[(5-chloro-3-ethyl-1-methyl-1H-pyrazol-4-yl)methyl]-8-methoxy-3-azabicyclo[3.2.1]octane

CALCULATED PROPERTIES

供应商提供(Chembridge)

• LOG S: -2.24
• Polar Surface Area: 30.29 Å^2
• Rotatable Bonds: 4
• H Acceptors: 3
• H Donor: 0
• Log P: 2.2

JChem

• Molar Refractivity: 93.0345 cm^3
• Polarizability: 31.746391 Å^3
• Polar Surface Area: 30.29 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.70253444
• LogD (pH = 7.4): 1.0716548
• Log P: 1.9495713