(3aS,6aR)-3-[(3,4-dimethoxyphenyl)methyl]-N-ethyl-2-oxo-hexahydro-2H-pyrrolo[3,4-d][1,3]oxazole-5-carboxamide

• ChemBase ID: 727682
• Molecular Formular: C17H23N3O5
• Molecular Mass: 349.38162
• Monoisotopic Mass: 349.16377085
• SMILES: N1(C(=O)O[C@H]2[C@@H]1CN(C(=O)NCC)C2)Cc1cc(c(cc1)OC)OC
• Canonical SMILES: CCNC(=O)N1C[C@@H]2[C@H](C1)N(C(=O)O2)Cc1ccc(c(c1)OC)OC
• InChI: InChI=1S/C17H23N3O5/c1-4-18-16(21)19-9-12-15(10-19)25-17(22)20(12)8-11-5-6-13(23-2)14(7-11)24-3/h5-7,12,15H,4,8-10H2,1-3H3,(H,18,21)/t12-,15+/m0/s1
• InChIKey: ANTYRVHYUUMXKZ-SWLSCSKDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aS,6aR)-3-[(3,4-dimethoxyphenyl)methyl]-N-ethyl-2-oxo-hexahydro-2H-pyrrolo[3,4-d][1,3]oxazole-5-carboxamide
• IUPAC Traditional name: (3aS,6aR)-3-[(3,4-dimethoxyphenyl)methyl]-N-ethyl-2-oxo-tetrahydropyrrolo[3,4-d][1,3]oxazole-5-carboxamide
• Synonyms: (3aS*,6aR*)-3-(3,4-dimethoxybenzyl)-N-ethyl-2-oxohexahydro-5H-pyrrolo[3,4-d][1,3]oxazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.717795
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.7144471
• LogD (pH = 7.4): 0.7144471
• Log P: 0.71444714
• Molar Refractivity: 89.4366 cm^3
• Polarizability: 34.811653 Å^3
• Polar Surface Area: 80.34 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.49
• LOG S: -2.74
• Polar Surface Area: 80.34 Å^2
• Rotatable Bonds: 2