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

• ChemBase ID: 518565
• Molecular Formular: C17H27N5O3
• Molecular Mass: 349.42798
• Monoisotopic Mass: 349.21138975
• SMILES: C1(=O)N([C@@H]2[C@H](O1)CN(C2)Cc1n(ccn1)C)CCCN1CCOCC1
• Canonical SMILES: O=C1O[C@H]2[C@@H](N1CCCN1CCOCC1)CN(C2)Cc1nccn1C
• InChI: InChI=1S/C17H27N5O3/c1-19-6-3-18-16(19)13-21-11-14-15(12-21)25-17(23)22(14)5-2-4-20-7-9-24-10-8-20/h3,6,14-15H,2,4-5,7-13H2,1H3/t14-,15+/m0/s1
• InChIKey: AYLFTTFLWNYMCE-LSDHHAIUSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -2.2562954
• LogD (pH = 7.4): -0.5069622
• Log P: -0.40556687
• Molar Refractivity: 93.0545 cm^3
• Polarizability: 36.34302 Å^3
• Polar Surface Area: 63.07 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: -0.11
• LOG S: -1.96
• Polar Surface Area: 63.07 Å^2
• Rotatable Bonds: 6