N-{5-[(5S,9aS,9bS)-2-[(3-chlorophenyl)methyl]-1-oxo-octahydro-1H-pyrrolo[3,4-h]pyrrolizin-5-yl]thiophen-2-yl}acetamide

• ChemBase ID: 386886
• Molecular Formular: C22H24ClN3O2S
• Molecular Mass: 429.96286
• Monoisotopic Mass: 429.1277757
• SMILES: N12[C@@]3(C(=O)N(C[C@@H]3C[C@H]1c1sc(NC(=O)C)cc1)Cc1cc(Cl)ccc1)CCC2
• Canonical SMILES: CC(=O)Nc1ccc(s1)[C@@H]1C[C@@H]2[C@]3(N1CCC3)C(=O)N(C2)Cc1cccc(c1)Cl
• InChI: InChI=1S/C22H24ClN3O2S/c1-14(27)24-20-7-6-19(29-20)18-11-16-13-25(12-15-4-2-5-17(23)10-15)21(28)22(16)8-3-9-26(18)22/h2,4-7,10,16,18H,3,8-9,11-13H2,1H3,(H,24,27)/t16-,18-,22-/m0/s1
• InChIKey: NOHQEAAQZIPMJQ-ZJBJCVSYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{5-[(5S,9aS,9bS)-2-[(3-chlorophenyl)methyl]-1-oxo-octahydro-1H-pyrrolo[3,4-h]pyrrolizin-5-yl]thiophen-2-yl}acetamide
• IUPAC Traditional name: N-{5-[(5S,9aS,9bS)-2-[(3-chlorophenyl)methyl]-1-oxo-hexahydro-3H-pyrrolo[3,4-h]pyrrolizin-5-yl]thiophen-2-yl}acetamide
• Synonyms: N-{5-[(3aS*,5S*,9aS*)-2-(3-chlorobenzyl)-1-oxooctahydro-7H-pyrrolo[3,4-g]pyrrolizin-5-yl]-2-thienyl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.174014
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.7188425
• LogD (pH = 7.4): 2.4925683
• Log P: 3.3258452
• Molar Refractivity: 115.1335 cm^3
• Polarizability: 44.313717 Å^3
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.23
• LOG S: -4.57
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 4