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

• ChemBase ID: 857938
• Molecular Formular: C17H23N3O3S
• Molecular Mass: 349.44782
• Monoisotopic Mass: 349.14601261
• SMILES: N12C(=O)[C@H](NC(=O)[C@H]1CN(Cc1cc(SC)ccc1)CC2)[C@@H](O)C
• Canonical SMILES: CSc1cccc(c1)CN1CCN2[C@H](C1)C(=O)N[C@@H](C2=O)[C@@H](O)C
• InChI: InChI=1S/C17H23N3O3S/c1-11(21)15-17(23)20-7-6-19(10-14(20)16(22)18-15)9-12-4-3-5-13(8-12)24-2/h3-5,8,11,14-15,21H,6-7,9-10H2,1-2H3,(H,18,22)/t11-,14+,15+/m0/s1
• InChIKey: LRKLNERAPBKRIA-NILFDRSVSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.7133045
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.7936549
• LogD (pH = 7.4): 0.29534385
• Log P: 0.363305
• Molar Refractivity: 94.127 cm^3
• Polarizability: 36.748165 Å^3
• Polar Surface Area: 72.88 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.49
• LOG S: -0.07
• Polar Surface Area: 72.88 Å^2
• Rotatable Bonds: 3