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

• ChemBase ID: 495736
• Molecular Formular: C16H25N5O3
• Molecular Mass: 335.4014
• Monoisotopic Mass: 335.19573969
• SMILES: C1(=O)N([C@@H]2[C@H](O1)CN(C2)Cc1nc[nH]c1)CCCN1CCOCC1
• Canonical SMILES: O=C1O[C@H]2[C@@H](N1CCCN1CCOCC1)CN(C2)Cc1nc[nH]c1
• InChI: InChI=1S/C16H25N5O3/c22-16-21(3-1-2-19-4-6-23-7-5-19)14-10-20(11-15(14)24-16)9-13-8-17-12-18-13/h8,12,14-15H,1-7,9-11H2,(H,17,18)/t14-,15+/m0/s1
• InChIKey: JJXXNAQAKWHKJR-LSDHHAIUSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.908609
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.5997496
• LogD (pH = 7.4): -0.7362789
• Log P: -0.62093747
• Molar Refractivity: 88.3086 cm^3
• Polarizability: 34.587334 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: -1.08
• LOG S: -1.02
• Polar Surface Area: 73.93 Å^2
• Rotatable Bonds: 6