(1R,3R,5S)-8-(1-ethyl-5-methyl-1H-pyrazole-3-carbonyl)-3-(4-methoxyphenyl)-8-azabicyclo[3.2.1]octane

• ChemBase ID: 792578
• Molecular Formular: C21H27N3O2
• Molecular Mass: 353.45798
• Monoisotopic Mass: 353.21032712
• SMILES: c1(nn(c(c1)C)CC)C(=O)N1[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)c1nn(c(c1)C)CC
• InChI: InChI=1S/C21H27N3O2/c1-4-23-14(2)11-20(22-23)21(25)24-17-7-8-18(24)13-16(12-17)15-5-9-19(26-3)10-6-15/h5-6,9-11,16-18H,4,7-8,12-13H2,1-3H3/t16-,17+,18-
• InChIKey: AZHONHYAEZFYKR-BCDXTJNWSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.2801638
• LogD (pH = 7.4): 3.2801673
• Log P: 3.2801673
• Molar Refractivity: 113.4897 cm^3
• Polarizability: 38.887363 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: 2.05
• LOG S: -3.53
• Polar Surface Area: 47.36 Å^2
• Rotatable Bonds: 4