2-[(3aR,6aS)-octahydropyrrolo[3,4-c]pyrrol-2-yl]-5-[3-(3-phenylpropyl)-1,2,4-oxadiazol-5-yl]pyridine

• ChemBase ID: 368509
• Molecular Formular: C22H25N5O
• Molecular Mass: 375.4668
• Monoisotopic Mass: 375.20591045
• SMILES: n1c(onc1CCCc1ccccc1)c1cnc(N2C[C@@H]3[C@H](C2)CNC3)cc1
• Canonical SMILES: N1C[C@@H]2[C@H](C1)CN(C2)c1ccc(cn1)c1onc(n1)CCCc1ccccc1
• InChI: InChI=1S/C22H25N5O/c1-2-5-16(6-3-1)7-4-8-20-25-22(28-26-20)17-9-10-21(24-13-17)27-14-18-11-23-12-19(18)15-27/h1-3,5-6,9-10,13,18-19,23H,4,7-8,11-12,14-15H2/t18-,19+
• InChIKey: IXPCOSKEZGLBGE-KDURUIRLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3aR,6aS)-octahydropyrrolo[3,4-c]pyrrol-2-yl]-5-[3-(3-phenylpropyl)-1,2,4-oxadiazol-5-yl]pyridine
• IUPAC Traditional name: 2-[(3aR,6aS)-hexahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]-5-[3-(3-phenylpropyl)-1,2,4-oxadiazol-5-yl]pyridine
• Synonyms: (3aR*,6aS*)-2-{5-[3-(3-phenylpropyl)-1,2,4-oxadiazol-5-yl]pyridin-2-yl}octahydropyrrolo[3,4-c]pyrrole

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.36617455
• LogD (pH = 7.4): 0.606747
• Log P: 3.8162167
• Molar Refractivity: 121.224 cm^3
• Polarizability: 42.04122 Å^3
• Polar Surface Area: 67.08 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.5
• LOG S: -3.92
• Polar Surface Area: 67.08 Å^2
• Rotatable Bonds: 6