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

• ChemBase ID: 783822
• Molecular Formular: C19H24N4O4
• Molecular Mass: 372.41826
• Monoisotopic Mass: 372.17975527
• SMILES: c1(N2C[C@@H]3N(C(=O)O[C@@H]3C2)CCCN2CCOCC2)nc2c(o1)cccc2
• Canonical SMILES: O=C1O[C@H]2[C@@H](N1CCCN1CCOCC1)CN(C2)c1nc2c(o1)cccc2
• InChI: InChI=1S/C19H24N4O4/c24-19-23(7-3-6-21-8-10-25-11-9-21)15-12-22(13-17(15)27-19)18-20-14-4-1-2-5-16(14)26-18/h1-2,4-5,15,17H,3,6-13H2/t15-,17+/m0/s1
• InChIKey: LORRWOXLGVDKSK-DOTOQJQBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aS,6aR)-5-(1,3-benzoxazol-2-yl)-3-[3-(morpholin-4-yl)propyl]-hexahydro-2H-pyrrolo[3,4-d][1,3]oxazol-2-one
• IUPAC Traditional name: (3aS,6aR)-5-(1,3-benzoxazol-2-yl)-3-[3-(morpholin-4-yl)propyl]-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one
• Synonyms: (3aS*,6aR*)-5-(1,3-benzoxazol-2-yl)-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): 0.38907784
• LogD (pH = 7.4): 1.5345792
• Log P: 1.6135774
• Molar Refractivity: 97.9003 cm^3
• Polarizability: 39.01173 Å^3
• Polar Surface Area: 71.28 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 1.24
• LOG S: -1.97
• Polar Surface Area: 71.28 Å^2
• Rotatable Bonds: 5