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

• ChemBase ID: 681036
• Molecular Formular: C24H27N3O2S
• Molecular Mass: 421.55508
• Monoisotopic Mass: 421.18239812
• SMILES: C1(=O)[C@@]23N([C@H](c4sc(NC(=O)C)cc4)C[C@H]2CN1C1Cc2c(C1)cccc2)CCC3
• Canonical SMILES: CC(=O)Nc1ccc(s1)[C@@H]1C[C@@H]2[C@]3(N1CCC3)C(=O)N(C2)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C24H27N3O2S/c1-15(28)25-22-8-7-21(30-22)20-13-18-14-26(23(29)24(18)9-4-10-27(20)24)19-11-16-5-2-3-6-17(16)12-19/h2-3,5-8,18-20H,4,9-14H2,1H3,(H,25,28)/t18-,20-,24-/m0/s1
• InChIKey: ZVTFIUAGDFBTFN-WXVUKLJWSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.174107
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.43458685
• LogD (pH = 7.4): 2.2081287
• Log P: 3.1101172
• Molar Refractivity: 118.0635 cm^3
• Polarizability: 45.379494 Å^3
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.7
• LOG S: -4.95
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 3