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

• ChemBase ID: 656403
• Molecular Formular: C20H25N5O3
• Molecular Mass: 383.4442
• Monoisotopic Mass: 383.19573969
• SMILES: C1(=O)N([C@@H]2[C@H](O1)CN(c1nc3c(nc1)cccc3)C2)CCCN1CCOCC1
• Canonical SMILES: O=C1O[C@H]2[C@@H](N1CCCN1CCOCC1)CN(C2)c1cnc2c(n1)cccc2
• InChI: InChI=1S/C20H25N5O3/c26-20-25(7-3-6-23-8-10-27-11-9-23)17-13-24(14-18(17)28-20)19-12-21-15-4-1-2-5-16(15)22-19/h1-2,4-5,12,17-18H,3,6-11,13-14H2/t17-,18+/m0/s1
• InChIKey: DJPCLWLLUODYOV-ZWKOTPCHSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 0.27789664
• LogD (pH = 7.4): 1.423992
• Log P: 1.5029979
• Molar Refractivity: 103.4678 cm^3
• Polarizability: 41.22396 Å^3
• Polar Surface Area: 71.03 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: -0.3
• LOG S: -2.04
• Polar Surface Area: 71.03 Å^2
• Rotatable Bonds: 5