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

• ChemBase ID: 549681
• Molecular Formular: C20H28FN3O4
• Molecular Mass: 393.4524232
• Monoisotopic Mass: 393.20638461
• SMILES: C1(=O)N([C@@H]2[C@H](O1)CN(C2)Cc1cc(c(cc1)OC)F)CCCN1CCOCC1
• Canonical SMILES: COc1ccc(cc1F)CN1C[C@@H]2[C@H](C1)N(C(=O)O2)CCCN1CCOCC1
• InChI: InChI=1S/C20H28FN3O4/c1-26-18-4-3-15(11-16(18)21)12-23-13-17-19(14-23)28-20(25)24(17)6-2-5-22-7-9-27-10-8-22/h3-4,11,17,19H,2,5-10,12-14H2,1H3/t17-,19+/m0/s1
• InChIKey: HBIFXKYUWMTKTJ-PKOBYXMFSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.55934316
• LogD (pH = 7.4): 1.2984179
• Log P: 1.4010913
• Molar Refractivity: 102.5556 cm^3
• Polarizability: 39.962692 Å^3
• Polar Surface Area: 54.48 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 1.21
• LOG S: -2.09
• Polar Surface Area: 54.48 Å^2
• Rotatable Bonds: 7