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

• ChemBase ID: 530705
• Molecular Formular: C25H30N2O3
• Molecular Mass: 406.5173
• Monoisotopic Mass: 406.22564283
• SMILES: N12[C@@]3(C(=O)N(C[C@@H]3C[C@H]1c1cc(OCC)ccc1)Cc1ccc(cc1)OC)CCC2
• Canonical SMILES: CCOc1cccc(c1)[C@@H]1C[C@@H]2[C@]3(N1CCC3)C(=O)N(C2)Cc1ccc(cc1)OC
• InChI: InChI=1S/C25H30N2O3/c1-3-30-22-7-4-6-19(14-22)23-15-20-17-26(16-18-8-10-21(29-2)11-9-18)24(28)25(20)12-5-13-27(23)25/h4,6-11,14,20,23H,3,5,12-13,15-17H2,1-2H3/t20-,23-,25-/m0/s1
• InChIKey: CLBOHSWSTXJQMO-OPHFCASCSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Polarizability: 45.75872 Å^3
• Polar Surface Area: 42.01 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.52974963
• LogD (pH = 7.4): 2.271347
• Log P: 3.4466782
• Molar Refractivity: 117.0909 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 42.01 Å^2
• Rotatable Bonds: 3
• H Acceptors: 4
• H Donor: 0
• Log P: 4.03
• LOG S: -3.34