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

• ChemBase ID: 744348
• 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)CCCn1ncnc1
• Canonical SMILES: COc1ccc(cc1)[C@@H]1C[C@@H]2CC[C@H](C1)N2C(=O)CCCn1cncn1
• InChI: InChI=1S/C20H26N4O2/c1-26-19-8-4-15(5-9-19)16-11-17-6-7-18(12-16)24(17)20(25)3-2-10-23-14-21-13-22-23/h4-5,8-9,13-14,16-18H,2-3,6-7,10-12H2,1H3/t16-,17+,18-
• InChIKey: OZRLTAPHBYNSFO-BCDXTJNWSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.997257
• LogD (pH = 7.4): 1.9974995
• Log P: 1.9975026
• Molar Refractivity: 111.4203 cm^3
• Polarizability: 38.37634 Å^3
• Polar Surface Area: 60.25 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.05
• LOG S: -3.54
• Polar Surface Area: 60.25 Å^2
• Rotatable Bonds: 6