1-[(1R,3R,5S)-3-(4-methoxyphenyl)-8-azabicyclo[3.2.1]octan-8-yl]-3-(4-methyl-4H-1,2,4-triazol-3-yl)propan-1-one

• ChemBase ID: 411432
• Molecular Formular: C20H26N4O2
• Molecular Mass: 354.44604
• Monoisotopic Mass: 354.20557609
• SMILES: N1([C@@H]2C[C@H](C[C@H]1CC2)c1ccc(cc1)OC)C(=O)CCc1n(cnn1)C
• Canonical SMILES: COc1ccc(cc1)[C@@H]1C[C@@H]2CC[C@H](C1)N2C(=O)CCc1nncn1C
• InChI: InChI=1S/C20H26N4O2/c1-23-13-21-22-19(23)9-10-20(25)24-16-5-6-17(24)12-15(11-16)14-3-7-18(26-2)8-4-14/h3-4,7-8,13,15-17H,5-6,9-12H2,1-2H3/t15-,16+,17-
• InChIKey: UOBQXKPPTOVVNV-BJWYYQGGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(1R,3R,5S)-3-(4-methoxyphenyl)-8-azabicyclo[3.2.1]octan-8-yl]-3-(4-methyl-4H-1,2,4-triazol-3-yl)propan-1-one
• IUPAC Traditional name: 1-[(1R,3R,5S)-3-(4-methoxyphenyl)-8-azabicyclo[3.2.1]octan-8-yl]-3-(4-methyl-1,2,4-triazol-3-yl)propan-1-one
• Synonyms: (3-endo)-3-(4-methoxyphenyl)-8-[3-(4-methyl-4H-1,2,4-triazol-3-yl)propanoyl]-8-azabicyclo[3.2.1]octane

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.3450125
• LogD (pH = 7.4): 1.3451846
• Log P: 1.3451867
• Molar Refractivity: 101.2055 cm^3
• Polarizability: 38.305046 Å^3
• Polar Surface Area: 60.25 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: 2.09
• LOG S: -3.57
• Polar Surface Area: 60.25 Å^2
• Rotatable Bonds: 5