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

• ChemBase ID: 620442
• Molecular Formular: C22H29N3O
• Molecular Mass: 351.48516
• Monoisotopic Mass: 351.23106256
• SMILES: c1(c(n(nc1)C)C1CC1)CN1[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)N2Cc1cnn(c1C1CC1)C
• InChI: InChI=1S/C22H29N3O/c1-24-22(16-3-4-16)18(13-23-24)14-25-19-7-8-20(25)12-17(11-19)15-5-9-21(26-2)10-6-15/h5-6,9-10,13,16-17,19-20H,3-4,7-8,11-12,14H2,1-2H3/t17-,19+,20-
• InChIKey: BSYYETZMSFWSKN-FNLKRUPLSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.2465737
• LogD (pH = 7.4): 1.6051387
• Log P: 3.604683
• Molar Refractivity: 115.9774 cm^3
• Polarizability: 40.45249 Å^3
• Polar Surface Area: 30.29 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.17
• LOG S: -3.46
• Polar Surface Area: 30.29 Å^2
• Rotatable Bonds: 5