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

• ChemBase ID: 644567
• Molecular Formular: C19H25N3O5
• Molecular Mass: 375.4189
• Monoisotopic Mass: 375.17942092
• SMILES: N1(C(=O)c2cc(O)ccc2)C[C@@H]2N(C(=O)O[C@@H]2C1)CCCN1CCOCC1
• Canonical SMILES: Oc1cccc(c1)C(=O)N1C[C@@H]2[C@H](C1)N(C(=O)O2)CCCN1CCOCC1
• InChI: InChI=1S/C19H25N3O5/c23-15-4-1-3-14(11-15)18(24)21-12-16-17(13-21)27-19(25)22(16)6-2-5-20-7-9-26-10-8-20/h1,3-4,11,16-17,23H,2,5-10,12-13H2/t16-,17+/m0/s1
• InChIKey: NDRLJWSIIBGTJY-DLBZAZTESA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.820921
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.75547945
• LogD (pH = 7.4): 0.37404242
• Log P: 0.46909097
• Molar Refractivity: 98.186 cm^3
• Polarizability: 37.87101 Å^3
• Polar Surface Area: 82.55 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -0.78
• LOG S: -2.0
• Polar Surface Area: 82.55 Å^2
• Rotatable Bonds: 5