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

• ChemBase ID: 640704
• Molecular Formular: C25H26N2O2
• Molecular Mass: 386.48614
• Monoisotopic Mass: 386.19942808
• SMILES: [C@]123C(=O)N(C[C@@H]2C[C@H](N1CCC3)C#Cc1ccccc1)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CN1C[C@H]2[C@]3(C1=O)CCCN3[C@@H](C2)C#Cc1ccccc1
• InChI: InChI=1S/C25H26N2O2/c1-29-23-12-9-20(10-13-23)17-26-18-21-16-22(11-8-19-6-3-2-4-7-19)27-15-5-14-25(21,27)24(26)28/h2-4,6-7,9-10,12-13,21-22H,5,14-18H2,1H3/t21-,22+,25-/m0/s1
• InChIKey: FQVRPUNUFJRIIB-FBLLAGFSSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.5162491
• LogD (pH = 7.4): 3.228462
• Log P: 3.7213855
• Molar Refractivity: 111.511 cm^3
• Polarizability: 43.98871 Å^3
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.47
• LOG S: -4.33
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 4