methyl 4-[(5S,9aS,9bS)-2-[(2-methylphenyl)methyl]-1-oxo-octahydro-1H-pyrrolo[3,4-h]pyrrolizin-5-yl]benzoate

• ChemBase ID: 341103
• Molecular Formular: C25H28N2O3
• Molecular Mass: 404.50142
• Monoisotopic Mass: 404.20999277
• SMILES: N12[C@@]3(C(=O)N(C[C@@H]3C[C@H]1c1ccc(C(=O)OC)cc1)Cc1c(C)cccc1)CCC2
• Canonical SMILES: COC(=O)c1ccc(cc1)[C@@H]1C[C@@H]2[C@]3(N1CCC3)C(=O)N(C2)Cc1ccccc1C
• InChI: InChI=1S/C25H28N2O3/c1-17-6-3-4-7-20(17)15-26-16-21-14-22(27-13-5-12-25(21,27)24(26)29)18-8-10-19(11-9-18)23(28)30-2/h3-4,6-11,21-22H,5,12-16H2,1-2H3/t21-,22-,25-/m0/s1
• InChIKey: YWOIDTJRYDFLCK-HWBMXIPRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-[(5S,9aS,9bS)-2-[(2-methylphenyl)methyl]-1-oxo-octahydro-1H-pyrrolo[3,4-h]pyrrolizin-5-yl]benzoate
• IUPAC Traditional name: methyl 4-[(5S,9aS,9bS)-2-[(2-methylphenyl)methyl]-1-oxo-hexahydro-3H-pyrrolo[3,4-h]pyrrolizin-5-yl]benzoate
• Synonyms: methyl 4-[(3aS*,5S*,9aS*)-2-(2-methylbenzyl)-1-oxooctahydro-7H-pyrrolo[3,4-g]pyrrolizin-5-yl]benzoate

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.0318655
• LogD (pH = 7.4): 2.7798905
• Log P: 3.922111
• Molar Refractivity: 116.4824 cm^3
• Polarizability: 45.063812 Å^3
• Polar Surface Area: 49.85 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: 4.08
• LOG S: -3.92
• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 4