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

• ChemBase ID: 483192
• Molecular Formular: C25H27ClN2O2
• Molecular Mass: 422.94708
• Monoisotopic Mass: 422.17610579
• SMILES: [C@]123C(=O)N(C[C@@H]2C[C@H](N1CCC3)/C=C/c1c(OC)cccc1)Cc1cc(Cl)ccc1
• Canonical SMILES: COc1ccccc1/C=C/[C@@H]1C[C@@H]2[C@]3(N1CCC3)C(=O)N(C2)Cc1cccc(c1)Cl
• InChI: InChI=1S/C25H27ClN2O2/c1-30-23-9-3-2-7-19(23)10-11-22-15-20-17-27(16-18-6-4-8-21(26)14-18)24(29)25(20)12-5-13-28(22)25/h2-4,6-11,14,20,22H,5,12-13,15-17H2,1H3/b11-10+/t20-,22+,25-/m0/s1
• InChIKey: RCJFQPFJGXIEIA-BCDMVZSVSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.9229894
• LogD (pH = 7.4): 3.6936874
• Log P: 4.461502
• Molar Refractivity: 121.0025 cm^3
• Polarizability: 46.779995 Å^3
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 4.83
• LOG S: -4.79
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 4