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

• ChemBase ID: 438126
• Molecular Formular: C20H21N3O2
• Molecular Mass: 335.39964
• Monoisotopic Mass: 335.16337693
• SMILES: N1(C(=O)O[C@H]2[C@@H]1CN(C2)C/C=C/c1ccccc1)Cc1ncccc1
• Canonical SMILES: O=C1O[C@H]2[C@@H](N1Cc1ccccn1)CN(C2)C/C=C/c1ccccc1
• InChI: InChI=1S/C20H21N3O2/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/h1-11,18-19H,12-15H2/b9-6+/t18-,19+/m0/s1
• InChIKey: WMXDLAZQHXUPBA-YLXGYYMFSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.705686
• LogD (pH = 7.4): 2.702767
• Log P: 2.7541451
• Molar Refractivity: 96.1691 cm^3
• Polarizability: 37.398674 Å^3
• Polar Surface Area: 45.67 Å^2
• Rotatable Bonds: 5

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.56
• LOG S: -2.14
• Polar Surface Area: 45.67 Å^2
• Rotatable Bonds: 5