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

• ChemBase ID: 819970
• Molecular Formular: C20H24N4O2S
• Molecular Mass: 384.49516
• Monoisotopic Mass: 384.16199703
• SMILES: N12C(=O)[C@@H](NC(=O)[C@@H]1C[C@@H](C2)NCc1nc(cs1)c1ccccc1)C(C)C
• Canonical SMILES: CC([C@@H]1NC(=O)[C@H]2N(C1=O)C[C@H](C2)NCc1scc(n1)c1ccccc1)C
• InChI: InChI=1S/C20H24N4O2S/c1-12(2)18-20(26)24-10-14(8-16(24)19(25)23-18)21-9-17-22-15(11-27-17)13-6-4-3-5-7-13/h3-7,11-12,14,16,18,21H,8-10H2,1-2H3,(H,23,25)/t14-,16-,18-/m0/s1
• InChIKey: AWWDMSPCMLAYSZ-ZVZYQTTQSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.053074
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.10829123
• LogD (pH = 7.4): 1.4658054
• Log P: 1.7546319
• Molar Refractivity: 102.9417 cm^3
• Polarizability: 41.791695 Å^3
• Polar Surface Area: 74.33 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.38
• LOG S: -2.34
• Polar Surface Area: 74.33 Å^2
• Rotatable Bonds: 4