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

• ChemBase ID: 395065
• Molecular Formular: C24H27ClN2O3
• Molecular Mass: 426.93578
• Monoisotopic Mass: 426.17102041
• SMILES: N12[C@@]3(C(=O)N(C[C@@H]3C[C@H]1c1cc(OCCO)ccc1)Cc1cc(Cl)ccc1)CCC2
• Canonical SMILES: OCCOc1cccc(c1)[C@@H]1C[C@@H]2[C@]3(N1CCC3)C(=O)N(C2)Cc1cccc(c1)Cl
• InChI: InChI=1S/C24H27ClN2O3/c25-20-6-1-4-17(12-20)15-26-16-19-14-22(27-9-3-8-24(19,27)23(26)29)18-5-2-7-21(13-18)30-11-10-28/h1-2,4-7,12-13,19,22,28H,3,8-11,14-16H2/t19-,22-,24-/m0/s1
• InChIKey: QOKHGMOVKCVIOI-APTRMMRNSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.102173
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.28145608
• LogD (pH = 7.4): 2.0317194
• Log P: 3.1614842
• Molar Refractivity: 116.9762 cm^3
• Polarizability: 45.72478 Å^3
• Polar Surface Area: 53.01 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.42
• LOG S: -3.94
• Polar Surface Area: 53.01 Å^2
• Rotatable Bonds: 6