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

• ChemBase ID: 333620
• Molecular Formular: C25H30N2O2
• Molecular Mass: 390.5179
• Monoisotopic Mass: 390.23072821
• SMILES: N12[C@@]3(C(=O)N(C[C@@H]3C[C@H]1c1cc(c(cc1)C)C)Cc1ccc(cc1)OC)CCC2
• Canonical SMILES: COc1ccc(cc1)CN1C[C@H]2[C@]3(C1=O)CCCN3[C@@H](C2)c1ccc(c(c1)C)C
• InChI: InChI=1S/C25H30N2O2/c1-17-5-8-20(13-18(17)2)23-14-21-16-26(15-19-6-9-22(29-3)10-7-19)24(28)25(21)11-4-12-27(23)25/h5-10,13,21,23H,4,11-12,14-16H2,1-3H3/t21-,23-,25-/m0/s1
• InChIKey: BEBWNDMTMBOBSG-RSEQLOHWSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.0572035
• LogD (pH = 7.4): 2.634876
• Log P: 4.2743845
• Molar Refractivity: 115.9615 cm^3
• Polarizability: 44.93921 Å^3
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 4.53
• LOG S: -3.89
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 3