(3S,7S,8aS)-3-[(4-hydroxyphenyl)methyl]-7-{[(4-phenyl-1,3-thiazol-2-yl)methyl]amino}-octahydropyrrolo[1,2-a]piperazine-1,4-dione

• ChemBase ID: 512568
• Molecular Formular: C24H24N4O3S
• Molecular Mass: 448.53736
• Monoisotopic Mass: 448.15691165
• SMILES: N12C(=O)[C@@H](NC(=O)[C@@H]1C[C@@H](C2)NCc1nc(cs1)c1ccccc1)Cc1ccc(cc1)O
• Canonical SMILES: Oc1ccc(cc1)C[C@@H]1NC(=O)[C@H]2N(C1=O)C[C@H](C2)NCc1scc(n1)c1ccccc1
• InChI: InChI=1S/C24H24N4O3S/c29-18-8-6-15(7-9-18)10-19-24(31)28-13-17(11-21(28)23(30)27-19)25-12-22-26-20(14-32-22)16-4-2-1-3-5-16/h1-9,14,17,19,21,25,29H,10-13H2,(H,27,30)/t17-,19-,21-/m0/s1
• InChIKey: DGENOYKGQFWVBH-CUWPLCDZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,7S,8aS)-3-[(4-hydroxyphenyl)methyl]-7-{[(4-phenyl-1,3-thiazol-2-yl)methyl]amino}-octahydropyrrolo[1,2-a]piperazine-1,4-dione
• IUPAC Traditional name: (3S,7S,8aS)-3-[(4-hydroxyphenyl)methyl]-7-{[(4-phenyl-1,3-thiazol-2-yl)methyl]amino}-hexahydropyrrolo[1,2-a]piperazine-1,4-dione
• Synonyms: (3S,7S,8aS)-3-(4-hydroxybenzyl)-7-{[(4-phenyl-1,3-thiazol-2-yl)methyl]amino}hexahydropyrrolo[1,2-a]pyrazine-1,4-dione

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.487816
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.35714215
• LogD (pH = 7.4): 1.9278427
• Log P: 2.2198977
• Molar Refractivity: 120.546 cm^3
• Polarizability: 48.306675 Å^3
• Polar Surface Area: 94.56 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 2.2
• LOG S: -2.66
• Polar Surface Area: 94.56 Å^2
• Rotatable Bonds: 6