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

• ChemBase ID: 450684
• Molecular Formular: C22H22N4OS
• Molecular Mass: 390.50128
• Monoisotopic Mass: 390.15143234
• SMILES: C1(=O)[C@@]23N([C@H](c4n(c5nccs5)ccc4)C[C@H]2CN1c1ccccc1)CCC3
• Canonical SMILES: O=C1N(C[C@H]2[C@]31CCCN3[C@@H](C2)c1cccn1c1nccs1)c1ccccc1
• InChI: InChI=1S/C22H22N4OS/c27-20-22-9-5-12-26(22)19(18-8-4-11-24(18)21-23-10-13-28-21)14-16(22)15-25(20)17-6-2-1-3-7-17/h1-4,6-8,10-11,13,16,19H,5,9,12,14-15H2/t16-,19-,22-/m0/s1
• InChIKey: WUFBZPMISJYDLL-BPXKWBHBSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.1390371
• LogD (pH = 7.4): 2.897768
• Log P: 3.5632606
• Molar Refractivity: 118.8925 cm^3
• Polarizability: 42.116898 Å^3
• Polar Surface Area: 41.37 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: 3.77
• LOG S: -3.88
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 3