(1R,3S,5S)-3-(4-methoxyphenyl)-8-{pyrazolo[1,5-a]pyridine-3-carbonyl}-8-azabicyclo[3.2.1]octane

• ChemBase ID: 631490
• Molecular Formular: C22H23N3O2
• Molecular Mass: 361.43692
• Monoisotopic Mass: 361.17902699
• SMILES: c1(C(=O)N2[C@H]3C[C@@H](C[C@@H]2CC3)c2ccc(cc2)OC)c2n(nc1)cccc2
• Canonical SMILES: COc1ccc(cc1)[C@@H]1C[C@@H]2CC[C@H](C1)N2C(=O)c1cnn2c1cccc2
• InChI: InChI=1S/C22H23N3O2/c1-27-19-9-5-15(6-10-19)16-12-17-7-8-18(13-16)25(17)22(26)20-14-23-24-11-3-2-4-21(20)24/h2-6,9-11,14,16-18H,7-8,12-13H2,1H3/t16-,17+,18-
• InChIKey: HVMOJPGOFKLXLR-BCDXTJNWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,3S,5S)-3-(4-methoxyphenyl)-8-{pyrazolo[1,5-a]pyridine-3-carbonyl}-8-azabicyclo[3.2.1]octane
• IUPAC Traditional name: (1R,3S,5S)-3-(4-methoxyphenyl)-8-{pyrazolo[1,5-a]pyridine-3-carbonyl}-8-azabicyclo[3.2.1]octane
• Synonyms: 3-{[(3-endo)-3-(4-methoxyphenyl)-8-azabicyclo[3.2.1]oct-8-yl]carbonyl}pyrazolo[1,5-a]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.4400144
• LogD (pH = 7.4): 3.4400249
• Log P: 3.4400249
• Molar Refractivity: 114.9799 cm^3
• Polarizability: 40.33474 Å^3
• Polar Surface Area: 46.84 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.77
• LOG S: -4.2
• Polar Surface Area: 46.84 Å^2
• Rotatable Bonds: 3