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

• ChemBase ID: 865240
• Molecular Formular: C17H25N5O3
• Molecular Mass: 347.4121
• Monoisotopic Mass: 347.19573969
• SMILES: C1(=O)N([C@@H]2[C@H](O1)CN(C2)c1nnc(cc1)C)CCCN1CCOCC1
• Canonical SMILES: O=C1O[C@H]2[C@@H](N1CCCN1CCOCC1)CN(C2)c1ccc(nn1)C
• InChI: InChI=1S/C17H25N5O3/c1-13-3-4-16(19-18-13)21-11-14-15(12-21)25-17(23)22(14)6-2-5-20-7-9-24-10-8-20/h3-4,14-15H,2,5-12H2,1H3/t14-,15+/m0/s1
• InChIKey: KYVJHVMZKBMNHM-LSDHHAIUSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -1.1350641
• LogD (pH = 7.4): 0.031815335
• Log P: 0.11109305
• Molar Refractivity: 94.3733 cm^3
• Polarizability: 35.535313 Å^3
• Polar Surface Area: 71.03 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: -0.81
• LOG S: -1.34
• Polar Surface Area: 71.03 Å^2
• Rotatable Bonds: 5