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

• ChemBase ID: 358729
• Molecular Formular: C23H25N3O
• Molecular Mass: 359.4641
• Monoisotopic Mass: 359.19976244
• SMILES: C1(=O)[C@@]23N([C@@H](C[C@H]2CN1C1Cc2c(C1)cccc2)c1ncccc1)CCC3
• Canonical SMILES: O=C1N(C[C@H]2[C@]31CCCN3[C@@H](C2)c1ccccn1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C23H25N3O/c27-22-23-9-5-11-26(23)21(20-8-3-4-10-24-20)14-18(23)15-25(22)19-12-16-6-1-2-7-17(16)13-19/h1-4,6-8,10,18-19,21H,5,9,11-15H2/t18-,21-,23-/m0/s1
• InChIKey: CRGAICROYICFSX-HARLFGEKSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.7321657
• LogD (pH = 7.4): 2.4028916
• Log P: 2.809518
• Molar Refractivity: 104.5467 cm^3
• Polarizability: 40.94545 Å^3
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.58
• LOG S: -3.84
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 2