(1S,5R)-6-(cyclobutylmethyl)-3-{[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]methyl}-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase ID: 350335
• Molecular Formular: C18H28N4O2
• Molecular Mass: 332.44052
• Monoisotopic Mass: 332.22122616
• SMILES: N1(C(=O)[C@@H]2CN(C[C@H]1CC2)Cc1nc(no1)C(C)C)CC1CCC1
• Canonical SMILES: CC(c1noc(n1)CN1C[C@@H]2CC[C@H](C1)N(C2=O)CC1CCC1)C
• InChI: InChI=1S/C18H28N4O2/c1-12(2)17-19-16(24-20-17)11-21-9-14-6-7-15(10-21)22(18(14)23)8-13-4-3-5-13/h12-15H,3-11H2,1-2H3/t14-,15+/m0/s1
• InChIKey: SVQXLFRQPYDEJZ-LSDHHAIUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-6-(cyclobutylmethyl)-3-{[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]methyl}-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC Traditional name: (1S,5R)-6-(cyclobutylmethyl)-3-[(3-isopropyl-1,2,4-oxadiazol-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• Synonyms: (1S*,5R*)-6-(cyclobutylmethyl)-3-[(3-isopropyl-1,2,4-oxadiazol-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.8069408
• LogD (pH = 7.4): 2.5106432
• Log P: 2.5337198
• Molar Refractivity: 92.4573 cm^3
• Polarizability: 35.38983 Å^3
• Polar Surface Area: 62.47 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.41
• LOG S: -3.68
• Polar Surface Area: 62.47 Å^2
• Rotatable Bonds: 5