(5S,9aS,9bS)-2-[(2-methylphenyl)methyl]-5-(2-phenylethynyl)-octahydro-1H-pyrrolo[3,4-h]pyrrolizin-1-one

• ChemBase ID: 523355
• Molecular Formular: C25H26N2O
• Molecular Mass: 370.48674
• Monoisotopic Mass: 370.20451346
• SMILES: [C@]123C(=O)N(C[C@@H]2C[C@H](N1CCC3)C#Cc1ccccc1)Cc1c(C)cccc1
• Canonical SMILES: Cc1ccccc1CN1C[C@H]2[C@]3(C1=O)CCCN3[C@@H](C2)C#Cc1ccccc1
• InChI: InChI=1S/C25H26N2O/c1-19-8-5-6-11-21(19)17-26-18-22-16-23(13-12-20-9-3-2-4-10-20)27-15-7-14-25(22,27)24(26)28/h2-6,8-11,22-23H,7,14-18H2,1H3/t22-,23+,25-/m0/s1
• InChIKey: VRHQEXSKNPLMTQ-ARNLJNQMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5S,9aS,9bS)-2-[(2-methylphenyl)methyl]-5-(2-phenylethynyl)-octahydro-1H-pyrrolo[3,4-h]pyrrolizin-1-one
• IUPAC Traditional name: (5S,9aS,9bS)-2-[(2-methylphenyl)methyl]-5-(2-phenylethynyl)-hexahydro-3H-pyrrolo[3,4-h]pyrrolizin-1-one
• Synonyms: (3aS*,5S*,9aS*)-2-(2-methylbenzyl)-5-(phenylethynyl)hexahydro-7H-pyrrolo[3,4-g]pyrrolizin-1(2H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.1766896
• LogD (pH = 7.4): 3.891865
• Log P: 4.392478
• Molar Refractivity: 110.089 cm^3
• Polarizability: 43.25702 Å^3
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 4.0
• LOG S: -4.97
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 4