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

• ChemBase ID: 581754
• Molecular Formular: C24H28N2O3
• Molecular Mass: 392.49072
• Monoisotopic Mass: 392.20999277
• SMILES: N12[C@@]3(C(=O)N(C[C@@H]3C[C@H]1c1ccc(cc1)OC)Cc1c(OC)cccc1)CCC2
• Canonical SMILES: COc1ccc(cc1)[C@@H]1C[C@@H]2[C@]3(N1CCC3)C(=O)N(C2)Cc1ccccc1OC
• InChI: InChI=1S/C24H28N2O3/c1-28-20-10-8-17(9-11-20)21-14-19-16-25(15-18-6-3-4-7-22(18)29-2)23(27)24(19)12-5-13-26(21)24/h3-4,6-11,19,21H,5,12-16H2,1-2H3/t19-,21-,24-/m0/s1
• InChIKey: VOQDUWCAOARIMP-PTLVVNQVSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.21879679
• LogD (pH = 7.4): 1.9709246
• Log P: 3.0898702
• Molar Refractivity: 112.3423 cm^3
• Polarizability: 43.9162 Å^3
• Polar Surface Area: 42.01 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.5
• LOG S: -2.96
• Polar Surface Area: 42.01 Å^2
• Rotatable Bonds: 3