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

• ChemBase ID: 860331
• Molecular Formular: C26H25N5O2S
• Molecular Mass: 471.574
• Monoisotopic Mass: 471.17289607
• SMILES: N12C(=O)[C@@H](NC(=O)[C@@H]1C[C@@H](C2)NCc1nc(cs1)c1ccccc1)Cc1c[nH]c2c1cccc2
• Canonical SMILES: O=C1[C@@H](NC(=O)[C@H]2N1C[C@H](C2)NCc1scc(n1)c1ccccc1)Cc1c[nH]c2c1cccc2
• InChI: InChI=1S/C26H25N5O2S/c32-25-23-11-18(27-13-24-29-22(15-34-24)16-6-2-1-3-7-16)14-31(23)26(33)21(30-25)10-17-12-28-20-9-5-4-8-19(17)20/h1-9,12,15,18,21,23,27-28H,10-11,13-14H2,(H,30,32)/t18-,21-,23-/m0/s1
• InChIKey: MQUFMLAFTOCDHI-HARLFGEKSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.110432
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.7592987
• LogD (pH = 7.4): 2.3334246
• Log P: 2.622225
• Molar Refractivity: 129.6516 cm^3
• Polarizability: 52.9147 Å^3
• Polar Surface Area: 90.12 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 2.86
• LOG S: -3.49
• Polar Surface Area: 90.12 Å^2
• Rotatable Bonds: 6