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

• ChemBase ID: 586926
• Molecular Formular: C16H20N2O5
• Molecular Mass: 320.3404
• Monoisotopic Mass: 320.13722175
• SMILES: N1(C(=O)O[C@H]2[C@@H]1CN(C2)C(=O)C)Cc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)CN1C(=O)O[C@H]2[C@@H]1CN(C2)C(=O)C
• InChI: InChI=1S/C16H20N2O5/c1-10(19)17-8-12-15(9-17)23-16(20)18(12)7-11-4-5-13(21-2)14(6-11)22-3/h4-6,12,15H,7-9H2,1-3H3/t12-,15+/m0/s1
• InChIKey: NXLBDPGWABRERH-SWLSCSKDSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.4675086
• LogD (pH = 7.4): 0.46750864
• Log P: 0.46750864
• Molar Refractivity: 81.1146 cm^3
• Polarizability: 31.825674 Å^3
• Polar Surface Area: 68.31 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: 1.03
• LOG S: -2.42
• Polar Surface Area: 68.31 Å^2
• Rotatable Bonds: 4