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

• ChemBase ID: 384699
• Molecular Formular: C24H27ClN2O2
• Molecular Mass: 410.93638
• Monoisotopic Mass: 410.17610579
• SMILES: N12[C@@]3(C(=O)N(C[C@@H]3C[C@H]1c1ccc(cc1)OCC)Cc1cc(Cl)ccc1)CCC2
• Canonical SMILES: CCOc1ccc(cc1)[C@@H]1C[C@@H]2[C@]3(N1CCC3)C(=O)N(C2)Cc1cccc(c1)Cl
• InChI: InChI=1S/C24H27ClN2O2/c1-2-29-21-9-7-18(8-10-21)22-14-19-16-26(15-17-5-3-6-20(25)13-17)23(28)24(19)11-4-12-27(22)24/h3,5-10,13,19,22H,2,4,11-12,14-16H2,1H3/t19-,22-,24-/m0/s1
• InChIKey: TYINCORMJVMJFU-APTRMMRNSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.2959836
• LogD (pH = 7.4): 3.0387306
• Log P: 4.208394
• Molar Refractivity: 115.4325 cm^3
• Polarizability: 45.099968 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: 4.82
• LOG S: -4.33
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 3