1-(2-{5-[(1R,2S,4R)-bicyclo[2.2.1]hept-5-en-2-yl]-1,2,4-oxadiazol-3-yl}ethyl)pyrrolidin-2-one

• ChemBase ID: 489568
• Molecular Formular: C15H19N3O2
• Molecular Mass: 273.33026
• Monoisotopic Mass: 273.14772686
• SMILES: n1c(onc1CCN1C(=O)CCC1)[C@@H]1[C@H]2C=C[C@@H](C1)C2
• Canonical SMILES: O=C1CCCN1CCc1noc(n1)[C@H]1C[C@H]2C[C@@H]1C=C2
• InChI: InChI=1S/C15H19N3O2/c19-14-2-1-6-18(14)7-5-13-16-15(20-17-13)12-9-10-3-4-11(12)8-10/h3-4,10-12H,1-2,5-9H2/t10-,11+,12+/m1/s1
• InChIKey: OPMAQUPTWUZEFM-WOPDTQHZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-{5-[(1R,2S,4R)-bicyclo[2.2.1]hept-5-en-2-yl]-1,2,4-oxadiazol-3-yl}ethyl)pyrrolidin-2-one
• IUPAC Traditional name: 1-(2-{5-[(1R,2S,4R)-bicyclo[2.2.1]hept-5-en-2-yl]-1,2,4-oxadiazol-3-yl}ethyl)pyrrolidin-2-one
• Synonyms: 1-(2-{5-[(1R*,2R*,4R*)-bicyclo[2.2.1]hept-5-en-2-yl]-1,2,4-oxadiazol-3-yl}ethyl)-2-pyrrolidinone

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.4915751
• LogD (pH = 7.4): 1.4915751
• Log P: 1.4915751
• Molar Refractivity: 76.0469 cm^3
• Polarizability: 28.111366 Å^3
• Polar Surface Area: 59.23 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: 0.48
• LOG S: -1.61
• Polar Surface Area: 59.23 Å^2
• Rotatable Bonds: 4