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

• ChemBase ID: 735700
• Molecular Formular: C15H22N4O3S
• Molecular Mass: 338.42518
• Monoisotopic Mass: 338.14126158
• SMILES: C1(=O)N([C@@H]2[C@H](O1)CN(c1nccs1)C2)CCCN1CCOCC1
• Canonical SMILES: O=C1O[C@H]2[C@@H](N1CCCN1CCOCC1)CN(C2)c1nccs1
• InChI: InChI=1S/C15H22N4O3S/c20-15-19(4-1-3-17-5-7-21-8-6-17)12-10-18(11-13(12)22-15)14-16-2-9-23-14/h2,9,12-13H,1,3-8,10-11H2/t12-,13+/m0/s1
• InChIKey: DZZAPXHXPAGXAL-QWHCGFSZSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Rotatable Bonds: 5
• H Acceptors: 5
• H Donor: 0
• Log P: -0.56
• LOG S: -1.49
• Polar Surface Area: 58.14 Å^2

JChem

• Lipinski's Rule of Five: true
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.3000423
• LogD (pH = 7.4): 0.84673595
• Log P: 0.9257505
• Molar Refractivity: 86.4436 cm^3
• Polarizability: 33.367935 Å^3
• Polar Surface Area: 58.14 Å^2
• Rotatable Bonds: 5