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

• ChemBase ID: 828057
• Molecular Formular: C25H25FN4O3S
• Molecular Mass: 480.5544032
• Monoisotopic Mass: 480.1631399
• SMILES: N12[C@@H](C(=O)N[C@H](C1=O)COCc1ccccc1)CN(Cc1nc(cs1)c1ccc(cc1)F)CC2
• Canonical SMILES: Fc1ccc(cc1)c1csc(n1)CN1CCN2[C@H](C1)C(=O)N[C@H](C2=O)COCc1ccccc1
• InChI: InChI=1S/C25H25FN4O3S/c26-19-8-6-18(7-9-19)21-16-34-23(27-21)13-29-10-11-30-22(12-29)24(31)28-20(25(30)32)15-33-14-17-4-2-1-3-5-17/h1-9,16,20,22H,10-15H2,(H,28,31)/t20-,22+/m0/s1
• InChIKey: BPNYFZMRLLCXJK-RBBKRZOGSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 74.77 Å^2
• Rotatable Bonds: 7
• H Acceptors: 5
• H Donor: 1
• Log P: 3.82
• LOG S: -2.91

JChem

• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 10.635895
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.0961514
• LogD (pH = 7.4): 2.582038
• Log P: 2.5938494
• Molar Refractivity: 125.8291 cm^3
• Polarizability: 49.903954 Å^3
• Polar Surface Area: 74.77 Å^2