(1S,2S,4R)-1,7,7-trimethyl-4-{3-[(1-methylpiperidin-4-yl)methyl]-1,2,4-oxadiazol-5-yl}bicyclo[2.2.1]heptan-2-ol

• ChemBase ID: 642264
• Molecular Formular: C19H31N3O2
• Molecular Mass: 333.46834
• Monoisotopic Mass: 333.24162725
• SMILES: [C@@]12(c3nc(no3)CC3CCN(CC3)C)C([C@@]([C@H](C1)O)(CC2)C)(C)C
• Canonical SMILES: CN1CCC(CC1)Cc1noc(n1)[C@]12CC[C@@](C2(C)C)([C@H](C1)O)C
• InChI: InChI=1S/C19H31N3O2/c1-17(2)18(3)7-8-19(17,12-14(18)23)16-20-15(21-24-16)11-13-5-9-22(4)10-6-13/h13-14,23H,5-12H2,1-4H3/t14-,18+,19-/m0/s1
• InChIKey: AQONLEXZRSSZSY-KYNGSXCRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2S,4R)-1,7,7-trimethyl-4-{3-[(1-methylpiperidin-4-yl)methyl]-1,2,4-oxadiazol-5-yl}bicyclo[2.2.1]heptan-2-ol
• IUPAC Traditional name: (1S,2S,4R)-1,7,7-trimethyl-4-{3-[(1-methylpiperidin-4-yl)methyl]-1,2,4-oxadiazol-5-yl}bicyclo[2.2.1]heptan-2-ol
• Synonyms: (1S*,2S*,4R*)-1,7,7-trimethyl-4-{3-[(1-methylpiperidin-4-yl)methyl]-1,2,4-oxadiazol-5-yl}bicyclo[2.2.1]heptan-2-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.656954
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.22958313
• LogD (pH = 7.4): 1.4771371
• Log P: 2.945304
• Molar Refractivity: 94.9035 cm^3
• Polarizability: 36.54954 Å^3
• Polar Surface Area: 62.39 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.3
• LOG S: -2.59
• Polar Surface Area: 62.39 Å^2
• Rotatable Bonds: 3