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

• ChemBase ID: 384880
• Molecular Formular: C23H26N2O4
• Molecular Mass: 394.46354
• Monoisotopic Mass: 394.18925732
• SMILES: N1(C(=O)O[C@H]2[C@@H]1CN(C2)C/C=C/c1ccccc1)Cc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)CN1C(=O)O[C@H]2[C@@H]1CN(C2)C/C=C/c1ccccc1
• InChI: InChI=1S/C23H26N2O4/c1-27-20-11-10-18(13-21(20)28-2)14-25-19-15-24(16-22(19)29-23(25)26)12-6-9-17-7-4-3-5-8-17/h3-11,13,19,22H,12,14-16H2,1-2H3/b9-6+/t19-,22+/m0/s1
• InChIKey: RGXOQXDMYOJUIM-ZORGVRQLSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.3979383
• LogD (pH = 7.4): 3.504061
• Log P: 3.5750031
• Molar Refractivity: 111.7746 cm^3
• Polarizability: 43.330917 Å^3
• Polar Surface Area: 51.24 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.72
• LOG S: -2.8
• Polar Surface Area: 51.24 Å^2
• Rotatable Bonds: 5