(5S,9aS,9bS)-5-[2-(morpholin-4-yl)-1,3-thiazol-5-yl]-2-phenyl-octahydro-1H-pyrrolo[3,4-h]pyrrolizin-1-one

• ChemBase ID: 669786
• Molecular Formular: C22H26N4O2S
• Molecular Mass: 410.53244
• Monoisotopic Mass: 410.17764709
• SMILES: C1(=O)[C@@]23N([C@H](c4sc(nc4)N4CCOCC4)C[C@H]2CN1c1ccccc1)CCC3
• Canonical SMILES: O=C1N(C[C@H]2[C@]31CCCN3[C@@H](C2)c1cnc(s1)N1CCOCC1)c1ccccc1
• InChI: InChI=1S/C22H26N4O2S/c27-20-22-7-4-8-26(22)18(13-16(22)15-25(20)17-5-2-1-3-6-17)19-14-23-21(29-19)24-9-11-28-12-10-24/h1-3,5-6,14,16,18H,4,7-13,15H2/t16-,18-,22-/m0/s1
• InChIKey: RUOHZGCEVSZTQU-ZJBJCVSYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5S,9aS,9bS)-5-[2-(morpholin-4-yl)-1,3-thiazol-5-yl]-2-phenyl-octahydro-1H-pyrrolo[3,4-h]pyrrolizin-1-one
• IUPAC Traditional name: (5S,9aS,9bS)-5-[2-(morpholin-4-yl)-1,3-thiazol-5-yl]-2-phenyl-hexahydro-3H-pyrrolo[3,4-h]pyrrolizin-1-one
• Synonyms: (3aS*,5S*,9aS*)-5-[2-(4-morpholinyl)-1,3-thiazol-5-yl]-2-phenylhexahydro-7H-pyrrolo[3,4-g]pyrrolizin-1(2H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.294557
• LogD (pH = 7.4): 2.0509522
• Log P: 2.7037237
• Molar Refractivity: 112.5498 cm^3
• Polarizability: 43.28472 Å^3
• Polar Surface Area: 48.91 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.97
• LOG S: -3.35
• Polar Surface Area: 48.91 Å^2
• Rotatable Bonds: 3