(3aS,6aR)-5-{[3-(1H-pyrazol-1-yl)phenyl]methyl}-3-(pyridin-2-ylmethyl)-hexahydro-2H-pyrrolo[3,4-d][1,3]oxazol-2-one

• ChemBase ID: 341452
• Molecular Formular: C21H21N5O2
• Molecular Mass: 375.42374
• Monoisotopic Mass: 375.16952494
• SMILES: N1(C(=O)O[C@H]2[C@@H]1CN(C2)Cc1cc(n2nccc2)ccc1)Cc1ncccc1
• Canonical SMILES: O=C1O[C@H]2[C@@H](N1Cc1ccccn1)CN(C2)Cc1cccc(c1)n1cccn1
• InChI: InChI=1S/C21H21N5O2/c27-21-25(13-17-6-1-2-8-22-17)19-14-24(15-20(19)28-21)12-16-5-3-7-18(11-16)26-10-4-9-23-26/h1-11,19-20H,12-15H2/t19-,20+/m0/s1
• InChIKey: TVXTVMSDLSBAND-VQTJNVASSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aS,6aR)-5-{[3-(1H-pyrazol-1-yl)phenyl]methyl}-3-(pyridin-2-ylmethyl)-hexahydro-2H-pyrrolo[3,4-d][1,3]oxazol-2-one
• IUPAC Traditional name: (3aS,6aR)-5-{[3-(pyrazol-1-yl)phenyl]methyl}-3-(pyridin-2-ylmethyl)-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one
• Synonyms: (3aS*,6aR*)-5-[3-(1H-pyrazol-1-yl)benzyl]-3-(2-pyridinylmethyl)hexahydro-2H-pyrrolo[3,4-d][1,3]oxazol-2-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.79510105
• LogD (pH = 7.4): 2.1078396
• Log P: 2.230048
• Molar Refractivity: 104.2122 cm^3
• Polarizability: 40.954166 Å^3
• Polar Surface Area: 63.49 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 2.09
• LOG S: -2.15
• Polar Surface Area: 63.49 Å^2
• Rotatable Bonds: 5