(1S,4S)-2-(3-chlorophenyl)-5-{[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl}-2,5-diazabicyclo[2.2.1]heptan-3-one

• ChemBase ID: 825988
• Molecular Formular: C18H21ClN4O2
• Molecular Mass: 360.83794
• Monoisotopic Mass: 360.13530361
• SMILES: C1(=O)N([C@H]2C[C@@H]1N(C2)Cc1nc(on1)CC(C)C)c1cc(Cl)ccc1
• Canonical SMILES: CC(Cc1onc(n1)CN1C[C@@H]2C[C@H]1C(=O)N2c1cccc(c1)Cl)C
• InChI: InChI=1S/C18H21ClN4O2/c1-11(2)6-17-20-16(21-25-17)10-22-9-14-8-15(22)18(24)23(14)13-5-3-4-12(19)7-13/h3-5,7,11,14-15H,6,8-10H2,1-2H3/t14-,15-/m0/s1
• InChIKey: WIKZSWLOGAFVEC-GJZGRUSLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,4S)-2-(3-chlorophenyl)-5-{[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl}-2,5-diazabicyclo[2.2.1]heptan-3-one
• IUPAC Traditional name: (1S,4S)-2-(3-chlorophenyl)-5-{[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl}-2,5-diazabicyclo[2.2.1]heptan-3-one
• Synonyms: (1S*,4S*)-2-(3-chlorophenyl)-5-[(5-isobutyl-1,2,4-oxadiazol-3-yl)methyl]-2,5-diazabicyclo[2.2.1]heptan-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.386549
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.1520581
• LogD (pH = 7.4): 3.1616502
• Log P: 3.161774
• Molar Refractivity: 95.5702 cm^3
• Polarizability: 36.5412 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: 3.2
• LOG S: -4.56
• Polar Surface Area: 62.47 Å^2
• Rotatable Bonds: 5