(5S,9aS,9bS)-5-[4-(4-hydroxybut-1-yn-1-yl)phenyl]-2-phenyl-octahydro-1H-pyrrolo[3,4-h]pyrrolizin-1-one

• ChemBase ID: 824778
• Molecular Formular: C25H26N2O2
• Molecular Mass: 386.48614
• Monoisotopic Mass: 386.19942808
• SMILES: C1(=O)[C@@]23N([C@@H](C[C@H]2CN1c1ccccc1)c1ccc(C#CCCO)cc1)CCC3
• Canonical SMILES: OCCC#Cc1ccc(cc1)[C@@H]1C[C@@H]2[C@]3(N1CCC3)C(=O)N(C2)c1ccccc1
• InChI: InChI=1S/C25H26N2O2/c28-16-5-4-7-19-10-12-20(13-11-19)23-17-21-18-26(22-8-2-1-3-9-22)24(29)25(21)14-6-15-27(23)25/h1-3,8-13,21,23,28H,5-6,14-18H2/t21-,23-,25-/m0/s1
• InChIKey: LMHZRPBNMRLGKW-RSEQLOHWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5S,9aS,9bS)-5-[4-(4-hydroxybut-1-yn-1-yl)phenyl]-2-phenyl-octahydro-1H-pyrrolo[3,4-h]pyrrolizin-1-one
• IUPAC Traditional name: (5S,9aS,9bS)-5-[4-(4-hydroxybut-1-yn-1-yl)phenyl]-2-phenyl-hexahydro-3H-pyrrolo[3,4-h]pyrrolizin-1-one
• Synonyms: (3aS*,5S*,9aS*)-5-[4-(4-hydroxy-1-butyn-1-yl)phenyl]-2-phenylhexahydro-7H-pyrrolo[3,4-g]pyrrolizin-1(2H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.596411
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.40269086
• LogD (pH = 7.4): 2.1404972
• Log P: 3.3338535
• Molar Refractivity: 111.7837 cm^3
• Polarizability: 43.916832 Å^3
• Polar Surface Area: 43.78 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.56
• LOG S: -4.89
• Polar Surface Area: 43.78 Å^2
• Rotatable Bonds: 5