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

• ChemBase ID: 547835
• Molecular Formular: C25H26N4OS
• Molecular Mass: 430.56514
• Monoisotopic Mass: 430.18273247
• SMILES: C1(=O)[C@@]23N([C@H](c4n(c5nccs5)ccc4)C[C@H]2CN1C1Cc2c(C1)cccc2)CCC3
• Canonical SMILES: O=C1N(C[C@H]2[C@]31CCCN3[C@@H](C2)c1cccn1c1nccs1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C25H26N4OS/c30-23-25-8-4-11-29(25)22(21-7-3-10-27(21)24-26-9-12-31-24)15-19(25)16-28(23)20-13-17-5-1-2-6-18(17)14-20/h1-3,5-7,9-10,12,19-20,22H,4,8,11,13-16H2/t19-,22-,25-/m0/s1
• InChIKey: FBHKYZVSUMFQLQ-JTJYXVOQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5S,9aS,9bS)-2-(2,3-dihydro-1H-inden-2-yl)-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-(2,3-dihydro-1H-inden-2-yl)-5-[1-(1,3-thiazol-2-yl)pyrrol-2-yl]-hexahydro-3H-pyrrolo[3,4-h]pyrrolizin-1-one
• Synonyms: (3aS*,5S*,9aS*)-2-(2,3-dihydro-1H-inden-2-yl)-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): 1.433429
• LogD (pH = 7.4): 3.2066827
• Log P: 4.018092
• Molar Refractivity: 131.4623 cm^3
• Polarizability: 46.921165 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: 3.63
• LOG S: -4.55
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 3