(3aS,6aR)-5-(3-phenylpropyl)-3-(pyridin-2-ylmethyl)-hexahydro-2H-pyrrolo[3,4-d][1,3]oxazol-2-one

• ChemBase ID: 689651
• Molecular Formular: C20H23N3O2
• Molecular Mass: 337.41552
• Monoisotopic Mass: 337.17902699
• SMILES: N1(C(=O)O[C@H]2[C@@H]1CN(C2)CCCc1ccccc1)Cc1ncccc1
• Canonical SMILES: O=C1O[C@H]2[C@@H](N1Cc1ccccn1)CN(C2)CCCc1ccccc1
• InChI: InChI=1S/C20H23N3O2/c24-20-23(13-17-10-4-5-11-21-17)18-14-22(15-19(18)25-20)12-6-9-16-7-2-1-3-8-16/h1-5,7-8,10-11,18-19H,6,9,12-15H2/t18-,19+/m0/s1
• InChIKey: KMLZAKOZLOMWPD-RBUKOAKNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aS,6aR)-5-(3-phenylpropyl)-3-(pyridin-2-ylmethyl)-hexahydro-2H-pyrrolo[3,4-d][1,3]oxazol-2-one
• IUPAC Traditional name: (3aS,6aR)-5-(3-phenylpropyl)-3-(pyridin-2-ylmethyl)-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one
• Synonyms: (3aS*,6aR*)-5-(3-phenylpropyl)-3-(2-pyridinylmethyl)hexahydro-2H-pyrrolo[3,4-d][1,3]oxazol-2-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.8907532
• LogD (pH = 7.4): 2.5319448
• Log P: 2.8774593
• Molar Refractivity: 95.2065 cm^3
• Polarizability: 37.48849 Å^3
• Polar Surface Area: 45.67 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.67
• LOG S: -2.15
• Polar Surface Area: 45.67 Å^2
• Rotatable Bonds: 6