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

• ChemBase ID: 615115
• Molecular Formular: C19H26FN3O3
• Molecular Mass: 363.4264432
• Monoisotopic Mass: 363.19581993
• SMILES: C1(=O)N([C@@H]2[C@H](O1)CN(C2)Cc1cc(F)ccc1)CCCN1CCOCC1
• Canonical SMILES: Fc1cccc(c1)CN1C[C@@H]2[C@H](C1)N(C(=O)O2)CCCN1CCOCC1
• InChI: InChI=1S/C19H26FN3O3/c20-16-4-1-3-15(11-16)12-22-13-17-18(14-22)26-19(24)23(17)6-2-5-21-7-9-25-10-8-21/h1,3-4,11,17-18H,2,5-10,12-14H2/t17-,18+/m0/s1
• InChIKey: YLARJBSBWRYFAJ-ZWKOTPCHSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.66737986
• LogD (pH = 7.4): 1.4328392
• Log P: 1.5587626
• Molar Refractivity: 96.0924 cm^3
• Polarizability: 37.420303 Å^3
• Polar Surface Area: 45.25 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.35
• LOG S: -2.0
• Polar Surface Area: 45.25 Å^2
• Rotatable Bonds: 6