(5S,9aS,9bS)-5-[4-ethoxy-3-(hydroxymethyl)phenyl]-2-(2-phenylethyl)-octahydro-1H-pyrrolo[3,4-h]pyrrolizin-1-one

• ChemBase ID: 348075
• Molecular Formular: C26H32N2O3
• Molecular Mass: 420.54388
• Monoisotopic Mass: 420.24129289
• SMILES: N12[C@@]3(C(=O)N(C[C@@H]3C[C@H]1c1cc(c(cc1)OCC)CO)CCc1ccccc1)CCC2
• Canonical SMILES: CCOc1ccc(cc1CO)[C@@H]1C[C@@H]2[C@]3(N1CCC3)C(=O)N(C2)CCc1ccccc1
• InChI: InChI=1S/C26H32N2O3/c1-2-31-24-10-9-20(15-21(24)18-29)23-16-22-17-27(14-11-19-7-4-3-5-8-19)25(30)26(22)12-6-13-28(23)26/h3-5,7-10,15,22-23,29H,2,6,11-14,16-18H2,1H3/t22-,23-,26-/m0/s1
• InChIKey: YZFCUVBLUGGTEZ-FXSPECFOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5S,9aS,9bS)-5-[4-ethoxy-3-(hydroxymethyl)phenyl]-2-(2-phenylethyl)-octahydro-1H-pyrrolo[3,4-h]pyrrolizin-1-one
• IUPAC Traditional name: (5S,9aS,9bS)-5-[4-ethoxy-3-(hydroxymethyl)phenyl]-2-(2-phenylethyl)-hexahydro-3H-pyrrolo[3,4-h]pyrrolizin-1-one
• Synonyms: (3aS*,5S*,9aS*)-5-[4-ethoxy-3-(hydroxymethyl)phenyl]-2-(2-phenylethyl)hexahydro-7H-pyrrolo[3,4-g]pyrrolizin-1(2H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.67046
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.3390867
• LogD (pH = 7.4): 2.1047091
• Log P: 3.125661
• Molar Refractivity: 122.1986 cm^3
• Polarizability: 47.54134 Å^3
• Polar Surface Area: 53.01 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.47
• LOG S: -4.12
• Polar Surface Area: 53.01 Å^2
• Rotatable Bonds: 5