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

• ChemBase ID: 818155
• Molecular Formular: C19H26N4O4
• Molecular Mass: 374.43414
• Monoisotopic Mass: 374.19540533
• SMILES: C1(=O)N([C@@H]2[C@H](O1)CN(C2)C(=O)Cc1cnccc1)CCCN1CCOCC1
• Canonical SMILES: O=C1O[C@H]2[C@@H](N1CCCN1CCOCC1)CN(C2)C(=O)Cc1cccnc1
• InChI: InChI=1S/C19H26N4O4/c24-18(11-15-3-1-4-20-12-15)22-13-16-17(14-22)27-19(25)23(16)6-2-5-21-7-9-26-10-8-21/h1,3-4,12,16-17H,2,5-11,13-14H2/t16-,17+/m0/s1
• InChIKey: XVKMULNWJICGKL-DLBZAZTESA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -1.7703817
• LogD (pH = 7.4): -0.54499584
• Log P: -0.46485075
• Molar Refractivity: 98.0996 cm^3
• Polarizability: 38.40403 Å^3
• Polar Surface Area: 75.21 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: -0.39
• LOG S: -1.61
• Polar Surface Area: 75.21 Å^2
• Rotatable Bonds: 6