(1R,5S,8R)-8-methoxy-3-{[5-methoxy-2-(1H-pyrazol-1-yl)phenyl]methyl}-3-azabicyclo[3.2.1]octane

• ChemBase ID: 406050
• Molecular Formular: C19H25N3O2
• Molecular Mass: 327.4207
• Monoisotopic Mass: 327.19467706
• SMILES: c1(c(n2nccc2)ccc(c1)OC)CN1C[C@H]2[C@H]([C@@H](C1)CC2)OC
• Canonical SMILES: CO[C@@H]1[C@H]2CC[C@@H]1CN(C2)Cc1cc(OC)ccc1n1cccn1
• InChI: InChI=1S/C19H25N3O2/c1-23-17-6-7-18(22-9-3-8-20-22)16(10-17)13-21-11-14-4-5-15(12-21)19(14)24-2/h3,6-10,14-15,19H,4-5,11-13H2,1-2H3/t14-,15+,19+
• InChIKey: WRLBLMRDQORPEL-QWHZDKJVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,5S,8R)-8-methoxy-3-{[5-methoxy-2-(1H-pyrazol-1-yl)phenyl]methyl}-3-azabicyclo[3.2.1]octane
• IUPAC Traditional name: (1R,5S,8R)-8-methoxy-3-{[5-methoxy-2-(pyrazol-1-yl)phenyl]methyl}-3-azabicyclo[3.2.1]octane
• Synonyms: (8-syn)-8-methoxy-3-[5-methoxy-2-(1H-pyrazol-1-yl)benzyl]-3-azabicyclo[3.2.1]octane

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.3479478
• LogD (pH = 7.4): 1.4262091
• Log P: 2.298897
• Molar Refractivity: 94.9317 cm^3
• Polarizability: 37.255856 Å^3
• Polar Surface Area: 39.52 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.17
• LOG S: -2.43
• Polar Surface Area: 39.52 Å^2
• Rotatable Bonds: 5