(3S,9aR)-3-benzyl-8-{[4-(4-fluorophenyl)-1,3-thiazol-2-yl]methyl}-2-methyl-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione

• ChemBase ID: 563626
• Molecular Formular: C25H25FN4O2S
• Molecular Mass: 464.5550032
• Monoisotopic Mass: 464.16822528
• SMILES: N12[C@@H](C(=O)N([C@H](C1=O)Cc1ccccc1)C)CN(Cc1nc(cs1)c1ccc(cc1)F)CC2
• Canonical SMILES: Fc1ccc(cc1)c1csc(n1)CN1CCN2[C@H](C1)C(=O)N([C@H](C2=O)Cc1ccccc1)C
• InChI: InChI=1S/C25H25FN4O2S/c1-28-21(13-17-5-3-2-4-6-17)25(32)30-12-11-29(14-22(30)24(28)31)15-23-27-20(16-33-23)18-7-9-19(26)10-8-18/h2-10,16,21-22H,11-15H2,1H3/t21-,22+/m0/s1
• InChIKey: ZQSMBMGVFDECKT-FCHUYYIVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,9aR)-3-benzyl-8-{[4-(4-fluorophenyl)-1,3-thiazol-2-yl]methyl}-2-methyl-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione
• IUPAC Traditional name: (3S,9aR)-3-benzyl-8-{[4-(4-fluorophenyl)-1,3-thiazol-2-yl]methyl}-2-methyl-tetrahydro-3H-pyrazino[1,2-a]piperazine-1,4-dione
• Synonyms: (3S,9aR)-3-benzyl-8-{[4-(4-fluorophenyl)-1,3-thiazol-2-yl]methyl}-2-methyltetrahydro-2H-pyrazino[1,2-a]pyrazine-1,4(3H,6H)-dione

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Rotatable Bonds: 5
• H Acceptors: 4
• H Donor: 0
• Log P: 4.33
• LOG S: -1.94
• Polar Surface Area: 56.75 Å^2

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 17.606894
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.6024823
• LogD (pH = 7.4): 3.1394088
• Log P: 3.153162
• Molar Refractivity: 124.4373 cm^3
• Polarizability: 49.19952 Å^3
• Polar Surface Area: 56.75 Å^2
• Rotatable Bonds: 5