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

• ChemBase ID: 577219
• Molecular Formular: C19H26N2O4
• Molecular Mass: 346.42074
• Monoisotopic Mass: 346.18925732
• SMILES: C1(=O)N([C@@H]2[C@H](O1)CN(C(=O)C(C)C)C2)CCCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CCCN1C(=O)O[C@H]2[C@@H]1CN(C2)C(=O)C(C)C
• InChI: InChI=1S/C19H26N2O4/c1-13(2)18(22)20-11-16-17(12-20)25-19(23)21(16)10-4-5-14-6-8-15(24-3)9-7-14/h6-9,13,16-17H,4-5,10-12H2,1-3H3/t16-,17+/m0/s1
• InChIKey: UISCHFGPFSRPBC-DLBZAZTESA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.6019318
• LogD (pH = 7.4): 2.6019318
• Log P: 2.6019318
• Molar Refractivity: 93.2088 cm^3
• Polarizability: 36.61601 Å^3
• Polar Surface Area: 59.08 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.83
• LOG S: -4.14
• Polar Surface Area: 59.08 Å^2
• Rotatable Bonds: 6