1-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-8-yl]-3-(3-phenyl-1,2,4-oxadiazol-5-yl)propan-1-one

• ChemBase ID: 466170
• Molecular Formular: C17H20N4O2
• Molecular Mass: 312.3663
• Monoisotopic Mass: 312.1586259
• SMILES: n1c(noc1CCC(=O)N1[C@H]2CC[C@@H]1CNC2)c1ccccc1
• Canonical SMILES: O=C(N1[C@@H]2CNC[C@H]1CC2)CCc1onc(n1)c1ccccc1
• InChI: InChI=1S/C17H20N4O2/c22-16(21-13-6-7-14(21)11-18-10-13)9-8-15-19-17(20-23-15)12-4-2-1-3-5-12/h1-5,13-14,18H,6-11H2/t13-,14+
• InChIKey: FGJYNRKZSWXODP-OKILXGFUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-8-yl]-3-(3-phenyl-1,2,4-oxadiazol-5-yl)propan-1-one
• IUPAC Traditional name: 1-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-8-yl]-3-(3-phenyl-1,2,4-oxadiazol-5-yl)propan-1-one
• Synonyms: (1R*,5S*)-8-[3-(3-phenyl-1,2,4-oxadiazol-5-yl)propanoyl]-3,8-diazabicyclo[3.2.1]octane

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.67807305
• LogD (pH = 7.4): 1.0695794
• Log P: 1.7473568
• Molar Refractivity: 96.6716 cm^3
• Polarizability: 33.56788 Å^3
• Polar Surface Area: 71.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.02
• LOG S: -3.2
• Polar Surface Area: 71.26 Å^2
• Rotatable Bonds: 4