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

• ChemBase ID: 470356
• Molecular Formular: C20H24N4O2
• Molecular Mass: 352.43016
• Monoisotopic Mass: 352.18992603
• SMILES: n1c(N2C[C@H]3C(=O)N([C@@H](C2)CC3)CC2CCC2)noc1c1ccccc1
• Canonical SMILES: O=C1[C@H]2CC[C@@H](N1CC1CCC1)CN(C2)c1noc(n1)c1ccccc1
• InChI: InChI=1S/C20H24N4O2/c25-19-16-9-10-17(24(19)11-14-5-4-6-14)13-23(12-16)20-21-18(26-22-20)15-7-2-1-3-8-15/h1-3,7-8,14,16-17H,4-6,9-13H2/t16-,17+/m0/s1
• InChIKey: YUGGCYZDCBUIFW-DLBZAZTESA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.4456856
• LogD (pH = 7.4): 3.4456873
• Log P: 3.4456873
• Molar Refractivity: 110.238 cm^3
• Polarizability: 37.972897 Å^3
• Polar Surface Area: 62.47 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.69
• LOG S: -4.07
• Polar Surface Area: 62.47 Å^2
• Rotatable Bonds: 4