(3aS,6aR)-5-(2-ethoxyacetyl)-3-[3-(4-methoxyphenyl)propyl]-hexahydro-2H-pyrrolo[3,4-d][1,3]oxazol-2-one

• ChemBase ID: 428460
• Molecular Formular: C19H26N2O5
• Molecular Mass: 362.42014
• Monoisotopic Mass: 362.18417194
• SMILES: C1(=O)N([C@@H]2[C@H](O1)CN(C2)C(=O)COCC)CCCc1ccc(cc1)OC
• Canonical SMILES: CCOCC(=O)N1C[C@@H]2[C@H](C1)N(C(=O)O2)CCCc1ccc(cc1)OC
• InChI: InChI=1S/C19H26N2O5/c1-3-25-13-18(22)20-11-16-17(12-20)26-19(23)21(16)10-4-5-14-6-8-15(24-2)9-7-14/h6-9,16-17H,3-5,10-13H2,1-2H3/t16-,17+/m0/s1
• InChIKey: HTEASQFPJAUQBN-DLBZAZTESA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.7839
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.5410962
• LogD (pH = 7.4): 1.5410962
• Log P: 1.5410962
• Molar Refractivity: 95.2094 cm^3
• Polarizability: 37.335407 Å^3
• Polar Surface Area: 68.31 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.33
• LOG S: -3.83
• Polar Surface Area: 68.31 Å^2
• Rotatable Bonds: 8