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

• ChemBase ID: 335575
• Molecular Formular: C22H22ClFN2O
• Molecular Mass: 384.8742832
• Monoisotopic Mass: 384.14046923
• SMILES: N12[C@@]3(C(=O)N(C[C@@H]3C[C@H]1c1ccc(cc1)F)Cc1cc(Cl)ccc1)CCC2
• Canonical SMILES: Fc1ccc(cc1)[C@@H]1C[C@@H]2[C@]3(N1CCC3)C(=O)N(C2)Cc1cccc(c1)Cl
• InChI: InChI=1S/C22H22ClFN2O/c23-18-4-1-3-15(11-18)13-25-14-17-12-20(16-5-7-19(24)8-6-16)26-10-2-9-22(17,26)21(25)27/h1,3-8,11,17,20H,2,9-10,12-14H2/t17-,20-,22-/m0/s1
• InChIKey: PSUSRQOXGQBHBV-XJABCFGWSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.5206941
• LogD (pH = 7.4): 3.294814
• Log P: 4.1519594
• Molar Refractivity: 104.4371 cm^3
• Polarizability: 40.40137 Å^3
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 4.52
• LOG S: -4.26
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 3