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

• ChemBase ID: 329871
• 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)CCc1ccccc1)CCC2
• Canonical SMILES: COC(=O)c1ccc(cc1)[C@@H]1C[C@@H]2[C@]3(N1CCC3)C(=O)N(C2)CCc1ccccc1
• InChI: InChI=1S/C25H28N2O3/c1-30-23(28)20-10-8-19(9-11-20)22-16-21-17-26(15-12-18-6-3-2-4-7-18)24(29)25(21)13-5-14-27(22)25/h2-4,6-11,21-22H,5,12-17H2,1H3/t21-,22-,25-/m0/s1
• InChIKey: XUFIVGCTINHEJF-HWBMXIPRSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.77065814
• LogD (pH = 7.4): 2.5096831
• Log P: 3.697351
• Molar Refractivity: 116.1962 cm^3
• Polarizability: 45.14346 Å^3
• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 4.03
• LOG S: -4.02
• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 5