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

• ChemBase ID: 681716
• Molecular Formular: C25H30N4O2S
• Molecular Mass: 450.5963
• Monoisotopic Mass: 450.20894722
• SMILES: C1(=O)[C@@]23N([C@H](c4sc(nc4)N4CCOCC4)C[C@H]2CN1C1Cc2c(C1)cccc2)CCC3
• Canonical SMILES: O=C1N(C[C@H]2[C@]31CCCN3[C@@H](C2)c1cnc(s1)N1CCOCC1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C25H30N4O2S/c30-23-25-6-3-7-29(25)21(22-15-26-24(32-22)27-8-10-31-11-9-27)14-19(25)16-28(23)20-12-17-4-1-2-5-18(17)13-20/h1-2,4-5,15,19-21H,3,6-14,16H2/t19-,21-,25-/m0/s1
• InChIKey: IOGKTNBQVMOYDP-OWHZGTRUSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.58766544
• LogD (pH = 7.4): 2.3602068
• Log P: 3.158555
• Molar Refractivity: 125.1196 cm^3
• Polarizability: 48.08407 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: 2.83
• LOG S: -4.22
• Polar Surface Area: 48.91 Å^2
• Rotatable Bonds: 3