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

• ChemBase ID: 387443
• Molecular Formular: C24H28N2O3
• Molecular Mass: 392.49072
• Monoisotopic Mass: 392.20999277
• SMILES: N12[C@@]3(C(=O)N(C[C@@H]3C[C@H]1c1c(OC)cccc1)Cc1cc(OC)ccc1)CCC2
• Canonical SMILES: COc1cccc(c1)CN1C[C@H]2[C@]3(C1=O)CCCN3[C@@H](C2)c1ccccc1OC
• InChI: InChI=1S/C24H28N2O3/c1-28-19-8-5-7-17(13-19)15-25-16-18-14-21(20-9-3-4-10-22(20)29-2)26-12-6-11-24(18,26)23(25)27/h3-5,7-10,13,18,21H,6,11-12,14-16H2,1-2H3/t18-,21-,24-/m0/s1
• InChIKey: XAACHJWJQQGCMZ-XZOYJPPVSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.29723743
• LogD (pH = 7.4): 2.0621223
• Log P: 3.0898702
• Molar Refractivity: 112.3423 cm^3
• Polarizability: 43.916252 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: -2.83
• Polar Surface Area: 42.01 Å^2
• Rotatable Bonds: 3