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

• ChemBase ID: 379598
• Molecular Formular: C26H27N5O
• Molecular Mass: 425.52548
• Monoisotopic Mass: 425.22156051
• SMILES: C1(=O)[C@@]23N([C@H](c4n(c5ncccn5)ccc4)C[C@H]2CN1C1Cc2c(C1)cccc2)CCC3
• Canonical SMILES: O=C1N(C[C@H]2[C@]31CCCN3[C@@H](C2)c1cccn1c1ncccn1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C26H27N5O/c32-24-26-9-4-13-31(26)23(22-8-3-12-29(22)25-27-10-5-11-28-25)16-20(26)17-30(24)21-14-18-6-1-2-7-19(18)15-21/h1-3,5-8,10-12,20-21,23H,4,9,13-17H2/t20-,23-,26-/m0/s1
• InChIKey: VQQUOKFSANBUJJ-CHZKFRDHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5S,9aS,9bS)-2-(2,3-dihydro-1H-inden-2-yl)-5-[1-(pyrimidin-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-(pyrimidin-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-(2-pyrimidinyl)-1H-pyrrol-2-yl]hexahydro-7H-pyrrolo[3,4-g]pyrrolizin-1(2H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.7214835
• LogD (pH = 7.4): 2.4937513
• Log P: 3.430325
• Molar Refractivity: 133.3909 cm^3
• Polarizability: 47.365097 Å^3
• Polar Surface Area: 54.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.86
• LOG S: -4.4
• Polar Surface Area: 54.26 Å^2
• Rotatable Bonds: 3