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

• ChemBase ID: 404451
• Molecular Formular: C22H25N3O3S
• Molecular Mass: 411.5172
• Monoisotopic Mass: 411.16166268
• SMILES: C1(=O)[C@@]23N([C@H](c4sc(NC(=O)C)cc4)C[C@H]2CN1c1cc(OC)ccc1)CCC3
• Canonical SMILES: COc1cccc(c1)N1C[C@H]2[C@]3(C1=O)CCCN3[C@@H](C2)c1ccc(s1)NC(=O)C
• InChI: InChI=1S/C22H25N3O3S/c1-14(26)23-20-8-7-19(29-20)18-11-15-13-24(16-5-3-6-17(12-16)28-2)21(27)22(15)9-4-10-25(18)22/h3,5-8,12,15,18H,4,9-11,13H2,1-2H3,(H,23,26)/t15-,18-,22-/m0/s1
• InChIKey: UNLJYCFWMXQJOK-VPKVUBIPSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.173844
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.069870904
• LogD (pH = 7.4): 1.8289257
• Log P: 2.4976146
• Molar Refractivity: 111.9569 cm^3
• Polarizability: 43.108566 Å^3
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.07
• LOG S: -4.03
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 3