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

• ChemBase ID: 359536
• Molecular Formular: C16H25N5O3
• Molecular Mass: 335.4014
• Monoisotopic Mass: 335.19573969
• SMILES: C1(=O)N([C@@H]2[C@H](O1)CN(C2)Cc1ncc[nH]1)CCCN1CCOCC1
• Canonical SMILES: O=C1O[C@H]2[C@@H](N1CCCN1CCOCC1)CN(C2)Cc1ncc[nH]1
• InChI: InChI=1S/C16H25N5O3/c22-16-21(5-1-4-19-6-8-23-9-7-19)13-10-20(11-14(13)24-16)12-15-17-2-3-18-15/h2-3,13-14H,1,4-12H2,(H,17,18)/t13-,14+/m0/s1
• InChIKey: AMQRHEGNDQPVHJ-UONOGXRCSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.618425
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.5274754
• LogD (pH = 7.4): -0.7363581
• Log P: -0.62924296
• Molar Refractivity: 88.1578 cm^3
• Polarizability: 34.5881 Å^3
• Polar Surface Area: 73.93 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -0.35
• LOG S: -1.65
• Polar Surface Area: 73.93 Å^2
• Rotatable Bonds: 6