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

• ChemBase ID: 845190
• Molecular Formular: C18H25N3O2S
• Molecular Mass: 347.475
• Monoisotopic Mass: 347.16674806
• SMILES: N12[C@@H](C(=O)N[C@H](C1=O)C(C)C)CN(Cc1cc(SC)ccc1)CC2
• Canonical SMILES: CSc1cccc(c1)CN1CCN2[C@H](C1)C(=O)N[C@H](C2=O)C(C)C
• InChI: InChI=1S/C18H25N3O2S/c1-12(2)16-18(23)21-8-7-20(11-15(21)17(22)19-16)10-13-5-4-6-14(9-13)24-3/h4-6,9,12,15-16H,7-8,10-11H2,1-3H3,(H,19,22)/t15-,16+/m1/s1
• InChIKey: IVKCFSUARVSKPN-CVEARBPZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,9aR)-8-{[3-(methylsulfanyl)phenyl]methyl}-3-(propan-2-yl)-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione
• IUPAC Traditional name: (3S,9aR)-3-isopropyl-8-{[3-(methylsulfanyl)phenyl]methyl}-hexahydropyrazino[1,2-a]piperazine-1,4-dione
• Synonyms: (3S,9aR)-3-isopropyl-8-[3-(methylthio)benzyl]tetrahydro-2H-pyrazino[1,2-a]pyrazine-1,4(3H,6H)-dione

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.152244
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.724175
• LogD (pH = 7.4): 1.8133101
• Log P: 1.8811352
• Molar Refractivity: 97.1601 cm^3
• Polarizability: 37.952667 Å^3
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.06
• LOG S: -0.7
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 2