2-{[(3aS,6aS)-5-(3-phenyl-1,2-oxazole-4-carbonyl)-octahydropyrrolo[3,4-b]pyrrol-1-yl]methyl}pyridine

• ChemBase ID: 513762
• Molecular Formular: C22H22N4O2
• Molecular Mass: 374.43568
• Monoisotopic Mass: 374.17427596
• SMILES: c1(C(=O)N2C[C@H]3N(Cc4ncccc4)CC[C@H]3C2)c(noc1)c1ccccc1
• Canonical SMILES: O=C(c1conc1c1ccccc1)N1C[C@H]2[C@@H](C1)N(CC2)Cc1ccccn1
• InChI: InChI=1S/C22H22N4O2/c27-22(19-15-28-24-21(19)16-6-2-1-3-7-16)26-12-17-9-11-25(20(17)14-26)13-18-8-4-5-10-23-18/h1-8,10,15,17,20H,9,11-14H2/t17-,20+/m0/s1
• InChIKey: ZUHDPNVCMNJZJS-FXAWDEMLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(3aS,6aS)-5-(3-phenyl-1,2-oxazole-4-carbonyl)-octahydropyrrolo[3,4-b]pyrrol-1-yl]methyl}pyridine
• IUPAC Traditional name: 2-{[(3aS,6aS)-5-(3-phenyl-1,2-oxazole-4-carbonyl)-hexahydropyrrolo[3,4-b]pyrrol-1-yl]methyl}pyridine
• Synonyms: (3aS,6aS)-5-[(3-phenylisoxazol-4-yl)carbonyl]-1-(pyridin-2-ylmethyl)octahydropyrrolo[3,4-b]pyrrole

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.7758456
• LogD (pH = 7.4): 2.0997996
• Log P: 2.229769
• Molar Refractivity: 106.34 cm^3
• Polarizability: 41.75899 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: 5
• H Donor: 0
• Log P: -0.39
• LOG S: -1.61
• Polar Surface Area: 62.47 Å^2
• Rotatable Bonds: 4