(1R,3S,5S)-3-(4-methoxyphenyl)-8-[3-(1H-pyrazol-1-yl)benzoyl]-8-azabicyclo[3.2.1]octane

• ChemBase ID: 720385
• Molecular Formular: C24H25N3O2
• Molecular Mass: 387.4742
• Monoisotopic Mass: 387.19467706
• SMILES: N1(C(=O)c2cc(n3nccc3)ccc2)[C@H]2C[C@@H](C[C@@H]1CC2)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)[C@@H]1C[C@@H]2CC[C@H](C1)N2C(=O)c1cccc(c1)n1cccn1
• InChI: InChI=1S/C24H25N3O2/c1-29-23-10-6-17(7-11-23)19-15-21-8-9-22(16-19)27(21)24(28)18-4-2-5-20(14-18)26-13-3-12-25-26/h2-7,10-14,19,21-22H,8-9,15-16H2,1H3/t19-,21+,22-
• InChIKey: DWZCNPZHXHXNHD-QQFNCUIESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,3S,5S)-3-(4-methoxyphenyl)-8-[3-(1H-pyrazol-1-yl)benzoyl]-8-azabicyclo[3.2.1]octane
• IUPAC Traditional name: (1R,3S,5S)-3-(4-methoxyphenyl)-8-[3-(pyrazol-1-yl)benzoyl]-8-azabicyclo[3.2.1]octane
• Synonyms: (3-endo)-3-(4-methoxyphenyl)-8-[3-(1H-pyrazol-1-yl)benzoyl]-8-azabicyclo[3.2.1]octane

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.995849
• LogD (pH = 7.4): 3.9959056
• Log P: 3.9959064
• Molar Refractivity: 113.4217 cm^3
• Polarizability: 43.78841 Å^3
• Polar Surface Area: 47.36 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: 3.21
• LOG S: -4.77
• Polar Surface Area: 47.36 Å^2
• Rotatable Bonds: 4